#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100039
loop_
_publ_author_name
'Yu, Ming-Xin'
_publ_section_title
;
Crystal structure of 3-diphenylamino-benzo[de]anthracen-7-one, C₂₉H₁₉NO
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              114
_journal_page_last               116
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C29 H19 N O'
_chemical_formula_weight         397.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.986(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.218(4)
_cell_length_b                   14.748(2)
_cell_length_c                   12.094(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4140.5(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.275
_cod_duplicate_entry             8100024
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.05772(9) 0.56935(13) 0.66845(16) 0.0908(8) Uani 1 4 e d . . .
O2 O 0.48112(9) 0.46866(13) -0.22171(16) 0.0887(8) Uani 1 4 e d . . .
N1 N 0.17266(10) 0.33469(14) 0.19096(17) 0.0588(7) Uani 1 4 e d . . .
N2 N 0.32844(10) 0.60886(14) 0.26973(19) 0.0619(7) Uani 1 4 e d . . .
C1 C 0.09730(11) 0.41815(17) 0.4454(2) 0.0472(7) Uani 1 4 e d . . .
C2 C 0.13352(11) 0.41782(17) 0.3505(2) 0.0490(8) Uani 1 4 e d . . .
C3 C 0.16427(12) 0.49708(19) 0.3255(2) 0.0580(9) Uani 1 4 e d . . .
C4 C 0.15851(12) 0.57430(18) 0.3853(2) 0.0640(9) Uani 1 4 e d . . .
C5 C 0.12305(12) 0.57517(17) 0.4768(2) 0.0617(9) Uani 1 4 e d . . .
C6 C 0.09392(12) 0.49878(18) 0.5085(2) 0.0525(8) Uani 1 4 e d . . .
C7 C 0.05887(13) 0.5011(2) 0.6093(2) 0.0645(9) Uani 1 4 e d . . .
C8 C 0.02636(12) 0.4189(2) 0.6375(2) 0.0589(8) Uani 1 4 e d . . .
C9 C -0.00818(14) 0.4195(2) 0.7317(2) 0.0767(10) Uani 1 4 e d . . .
C10 C -0.03980(15) 0.3453(3) 0.7595(3) 0.0923(12) Uani 1 4 e d . . .
C11 C -0.03772(14) 0.2685(2) 0.6955(3) 0.0862(11) Uani 1 4 e d . . .
C12 C -0.00372(13) 0.26579(18) 0.6031(2) 0.0715(10) Uani 1 4 e d . . .
C13 C 0.02938(12) 0.34055(19) 0.5722(2) 0.0552(8) Uani 1 4 e d . . .
C14 C 0.06647(11) 0.33843(18) 0.4742(2) 0.0513(8) Uani 1 4 e d . . .
C15 C 0.07293(11) 0.26186(16) 0.4113(2) 0.0567(8) Uani 1 4 e d . . .
C16 C 0.10812(12) 0.26142(17) 0.3183(2) 0.0574(8) Uani 1 4 e d . . .
C17 C 0.13737(11) 0.33701(18) 0.2867(2) 0.0529(8) Uani 1 4 e d . . .
C18 C 0.15746(13) 0.38881(17) 0.0985(2) 0.0549(8) Uani 1 4 e d . . .
C19 C 0.19732(13) 0.40517(18) 0.0163(2) 0.0664(9) Uani 1 4 e d . . .
C20 C 0.18269(17) 0.4586(2) -0.0739(3) 0.0824(11) Uani 1 4 e d . . .
C21 C 0.12975(18) 0.4987(2) -0.0814(3) 0.0870(12) Uani 1 4 e d . . .
C22 C 0.09059(14) 0.4838(2) 0.0006(3) 0.0797(10) Uani 1 4 e d . . .
C23 C 0.10346(14) 0.42869(18) 0.0891(2) 0.0653(9) Uani 1 4 e d . . .
C24 C 0.21120(13) 0.25978(18) 0.1837(2) 0.0544(8) Uani 1 4 e d . . .
C25 C 0.24840(13) 0.24274(18) 0.2716(2) 0.0611(9) Uani 1 4 e d . . .
C26 C 0.28570(13) 0.1699(2) 0.2668(3) 0.0746(10) Uani 1 4 e d . . .
C27 C 0.28670(16) 0.1149(2) 0.1763(3) 0.0876(12) Uani 1 4 e d . . .
C28 C 0.24955(17) 0.1312(2) 0.0898(3) 0.0834(12) Uani 1 4 e d . . .
C29 C 0.21165(13) 0.20341(19) 0.0918(2) 0.0660(9) Uani 1 4 e d . . .
C30 C 0.39675(11) 0.49501(17) 0.0264(2) 0.0464(7) Uani 1 4 e d . . .
C31 C 0.37769(11) 0.56522(17) 0.0976(2) 0.0507(8) Uani 1 4 e d . . .
C32 C 0.39376(12) 0.65550(18) 0.0758(2) 0.0631(9) Uani 1 4 e d . . .
C33 C 0.42652(13) 0.67637(18) -0.0132(3) 0.0734(10) Uani 1 4 e d . . .
C34 C 0.44444(12) 0.6084(2) -0.0842(2) 0.0659(9) Uani 1 4 e d . . .
C35 C 0.43020(11) 0.51921(18) -0.0658(2) 0.0522(8) Uani 1 4 e d . . .
C36 C 0.45178(12) 0.4483(2) -0.1414(2) 0.0610(9) Uani 1 4 e d . . .
C37 C 0.43728(11) 0.35333(19) -0.1168(2) 0.0570(8) Uani 1 4 e d . . .
C38 C 0.45683(13) 0.2847(2) -0.1871(2) 0.0775(10) Uani 1 4 e d . . .
C39 C 0.44511(14) 0.1958(2) -0.1654(3) 0.0934(12) Uani 1 4 e d . . .
C40 C 0.41393(15) 0.17265(19) -0.0739(3) 0.0872(11) Uani 1 4 e d . . .
C41 C 0.39413(12) 0.23875(19) -0.0034(2) 0.0722(10) Uani 1 4 e d . . .
C42 C 0.40529(11) 0.33095(18) -0.0240(2) 0.0546(8) Uani 1 4 e d . . .
C43 C 0.38363(11) 0.40286(16) 0.0492(2) 0.0490(7) Uani 1 4 e d . . .
C44 C 0.35103(12) 0.38388(16) 0.1396(2) 0.0611(9) Uani 1 4 e d . . .
C45 C 0.33219(12) 0.4524(2) 0.2102(2) 0.0649(9) Uani 1 4 e d . . .
C46 C 0.34479(12) 0.54141(18) 0.1912(2) 0.0558(8) Uani 1 4 e d . . .
C47 C 0.28575(14) 0.67390(19) 0.2443(3) 0.0577(9) Uani 1 4 e d . . .
C48 C 0.24813(16) 0.6604(2) 0.1565(3) 0.0740(10) Uani 1 4 e d . . .
C49 C 0.20518(16) 0.7244(3) 0.1340(3) 0.0937(12) Uani 1 4 e d . . .
C50 C 0.19930(18) 0.7987(3) 0.1988(4) 0.1070(15) Uani 1 4 e d . . .
C51 C 0.23710(19) 0.8129(2) 0.2843(3) 0.0952(13) Uani 1 4 e d . . .
C52 C 0.28053(14) 0.7516(2) 0.3073(2) 0.0742(10) Uani 1 4 e d . . .
C53 C 0.35322(14) 0.60109(16) 0.3770(3) 0.0553(8) Uani 1 4 e d . . .
C54 C 0.41127(16) 0.58487(17) 0.3878(3) 0.0715(10) Uani 1 4 e d . . .
C55 C 0.43616(18) 0.5767(2) 0.4918(5) 0.1079(16) Uani 1 4 e d . . .
C56 C 0.4052(3) 0.5858(3) 0.5835(4) 0.126(2) Uani 1 4 e d . . .
C57 C 0.3475(2) 0.6012(2) 0.5742(3) 0.0999(15) Uani 1 4 e d . . .
C58 C 0.32091(14) 0.60740(18) 0.4725(3) 0.0724(10) Uani 1 4 e d . . .
H3A H 0.1895 0.4957 0.2611 0.080 Uiso 1 4 e d . . .
H4A H 0.1792 0.6306 0.3655 0.080 Uiso 1 4 e d . . .
H5A H 0.1174 0.6311 0.5181 0.080 Uiso 1 4 e d . . .
H9A H -0.0083 0.4774 0.7669 0.080 Uiso 1 4 e d . . .
H10A H -0.0630 0.3466 0.8242 0.080 Uiso 1 4 e d . . .
H11A H -0.0599 0.2129 0.7152 0.080 Uiso 1 4 e d . . .
H12A H -0.0033 0.2106 0.5582 0.080 Uiso 1 4 e d . . .
H15A H 0.0523 0.2083 0.4274 0.080 Uiso 1 4 e d . . .
H16A H 0.1124 0.2061 0.2735 0.080 Uiso 1 4 e d . . .
H19A H 0.2357 0.3779 0.0212 0.080 Uiso 1 4 e d . . .
H20A H 0.2119 0.4691 -0.1320 0.080 Uiso 1 4 e d . . .
H21A H 0.1175 0.5318 -0.1415 0.080 Uiso 1 4 e d . . .
H22A H 0.0550 0.5092 -0.0062 0.080 Uiso 1 4 e d . . .
H23A H 0.0746 0.4166 0.1481 0.080 Uiso 1 4 e d . . .
H25A H 0.2495 0.2846 0.3380 0.080 Uiso 1 4 e d . . .
H26A H 0.3132 0.1617 0.3347 0.080 Uiso 1 4 e d . . .
H27A H 0.3155 0.0645 0.1723 0.080 Uiso 1 4 e d . . .
H28A H 0.2487 0.0919 0.0222 0.080 Uiso 1 4 e d . . .
H29A H 0.1848 0.2162 0.0319 0.080 Uiso 1 4 e d . . .
H32A H 0.3803 0.7035 0.1262 0.080 Uiso 1 4 e d . . .
H33A H 0.4379 0.7384 -0.0233 0.080 Uiso 1 4 e d . . .
H34A H 0.4684 0.6241 -0.1477 0.080 Uiso 1 4 e d . . .
H38A H 0.4784 0.3058 -0.2536 0.080 Uiso 1 4 e d . . .
H39A H 0.4587 0.1515 -0.2141 0.080 Uiso 1 4 e d . . .
H40A H 0.4053 0.1081 -0.0538 0.080 Uiso 1 4 e d . . .
H41A H 0.3721 0.2213 0.0642 0.080 Uiso 1 4 e d . . .
H44A H 0.3420 0.3217 0.1604 0.080 Uiso 1 4 e d . . .
H45A H 0.3094 0.4382 0.2722 0.080 Uiso 1 4 e d . . .
H48A H 0.2524 0.6108 0.1102 0.080 Uiso 1 4 e d . . .
H49A H 0.1822 0.7114 0.0730 0.080 Uiso 1 4 e d . . .
H50A H 0.1710 0.8430 0.1877 0.080 Uiso 1 4 e d . . .
H51A H 0.2357 0.8664 0.3304 0.080 Uiso 1 4 e d . . .
H52A H 0.3078 0.7651 0.3670 0.080 Uiso 1 4 e d . . .
H54A H 0.4360 0.5781 0.3219 0.080 Uiso 1 4 e d . . .
H55A H 0.4767 0.5725 0.4814 0.080 Uiso 1 4 e d . . .
H56A H 0.4183 0.5822 0.6513 0.080 Uiso 1 4 e d . . .
H57A H 0.3260 0.6060 0.6396 0.080 Uiso 1 4 e d . . .
H58A H 0.2822 0.6167 0.4611 0.080 Uiso 1 4 e d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.236(3) . ?
O2 C36 1.233(2) . ?
N1 C18 1.414(3) . ?
N1 C24 1.426(3) . ?
N1 C17 1.430(3) . ?
N2 C47 1.409(3) . ?
N2 C53 1.415(3) . ?
N2 C46 1.432(3) . ?
C1 C6 1.415(3) . ?
C1 C14 1.423(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.405(3) . ?
C2 C17 1.424(3) . ?
C3 C4 1.357(3) . ?
C3 H3A 0.9832 . ?
C4 C5 1.391(3) . ?
C4 H4A 0.9905 . ?
C5 C6 1.372(3) . ?
C5 H5A 0.9743 . ?
C6 C7 1.478(3) . ?
C7 C8 1.471(3) . ?
C8 C13 1.402(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.364(4) . ?
C9 H9A 0.9549 . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9572 . ?
C11 C12 1.380(3) . ?
C11 H11A 0.9985 . ?
C12 C13 1.398(3) . ?
C12 H12A 0.9786 . ?
C13 C14 1.477(3) . ?
C14 C15 1.371(3) . ?
C15 C16 1.402(3) . ?
C15 H15A 0.9456 . ?
C16 C17 1.363(3) . ?
C16 H16A 0.9848 . ?
C18 C23 1.388(4) . ?
C18 C19 1.391(3) . ?
C19 C20 1.384(4) . ?
C19 H19A 0.9780 . ?
C20 C21 1.365(4) . ?
C20 H20A 0.9964 . ?
C21 C22 1.374(3) . ?
C21 H21A 0.9180 . ?
C22 C23 1.373(4) . ?
C22 H22A 0.9106 . ?
C23 H23A 1.0038 . ?
C24 C25 1.382(4) . ?
C24 C29 1.388(3) . ?
C25 C26 1.382(3) . ?
C25 H25A 1.0127 . ?
C26 C27 1.363(4) . ?
C26 H26A 1.0381 . ?
C27 C28 1.365(4) . ?
C27 H27A 1.0025 . ?
C28 C29 1.382(4) . ?
C28 H28A 1.0030 . ?
C29 H29A 0.9669 . ?
C30 C35 1.416(3) . ?
C30 C43 1.421(3) . ?
C30 C31 1.422(3) . ?
C31 C32 1.409(3) . ?
C31 C46 1.420(3) . ?
C32 C33 1.364(3) . ?
C32 H32A 0.9883 . ?
C33 C34 1.389(3) . ?
C33 H33A 0.9606 . ?
C34 C35 1.375(3) . ?
C34 H34A 0.9837 . ?
C35 C36 1.482(3) . ?
C36 C37 1.472(3) . ?
C37 C42 1.396(3) . ?
C37 C38 1.402(3) . ?
C38 C39 1.366(4) . ?
C38 H38A 1.0038 . ?
C39 C40 1.376(4) . ?
C39 H39A 0.9380 . ?
C40 C41 1.379(3) . ?
C40 H40A 1.0037 . ?
C41 C42 1.407(3) . ?
C41 H41A 1.0051 . ?
C42 C43 1.476(3) . ?
C43 C44 1.369(3) . ?
C44 C45 1.399(3) . ?
C44 H44A 0.9738 . ?
C45 C46 1.365(3) . ?
C45 H45A 0.9493 . ?
C47 C48 1.378(4) . ?
C47 C52 1.383(3) . ?
C48 C49 1.397(4) . ?
C48 H48A 0.9275 . ?
C49 C50 1.356(4) . ?
C49 H49A 0.9226 . ?
C50 C51 1.361(5) . ?
C50 H50A 0.9339 . ?
C51 C52 1.378(4) . ?
C51 H51A 0.9680 . ?
C52 H52A 0.9722 . ?
C53 C54 1.373(4) . ?
C53 C58 1.391(3) . ?
C54 C55 1.380(5) . ?
C54 H54A 0.9960 . ?
C55 C56 1.340(5) . ?
C55 H55A 0.9546 . ?
C56 C57 1.360(5) . ?
C56 H56A 0.8709 . ?
C57 C58 1.369(5) . ?
C57 H57A 0.9456 . ?
C58 H58A 0.9181 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653800
