#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020269.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_4020269
loop_
_publ_author_name
'Marina A. Petrukhina'
'Kristian W. Andreini'
'James Mack'
'Lawrence T. Scott'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5713
_journal_page_last               5716
_journal_paper_doi               10.1021/jo050233e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H10'
_chemical_formula_sum            'C20 H10'
_chemical_formula_weight         250.28
_chemical_name_common            corannulene
_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                 102.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1560(8)
_cell_length_b                   11.6708(7)
_cell_length_c                   16.2930(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2445.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.360
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020269
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14537(10) 0.43150(11) 0.04282(9) 0.0433(3) Uani 1 1 d . . .
H1 H 0.0939(11) 0.3748(13) 0.0494(9) 0.050(4) Uiso 1 1 d . . .
C2 C 0.12605(10) 0.49684(11) -0.02921(8) 0.0431(3) Uani 1 1 d . . .
H2 H 0.0600(12) 0.4828(13) -0.0712(9) 0.049(4) Uiso 1 1 d . . .
C2A C 0.19319(9) 0.59018(11) -0.04199(7) 0.0375(3) Uani 1 1 d . . .
C2B C 0.28485(9) 0.59595(10) 0.01723(7) 0.0322(2) Uani 1 1 d . . .
C3 C 0.17194(11) 0.68874(12) -0.09615(8) 0.0431(3) Uani 1 1 d . . .
H3 H 0.1088(12) 0.6908(13) -0.1438(10) 0.053(4) Uiso 1 1 d . . .
C4 C 0.23109(10) 0.78727(12) -0.08151(8) 0.0423(3) Uani 1 1 d . . .
H4 H 0.2108(11) 0.8574(13) -0.1169(9) 0.050(4) Uiso 1 1 d . . .
C4A C 0.31711(9) 0.79797(10) -0.01039(8) 0.0369(3) Uani 1 1 d . . .
C4B C 0.34431(8) 0.69723(10) 0.03312(7) 0.0322(2) Uani 1 1 d . . .
C5 C 0.36418(10) 0.89882(11) 0.03277(9) 0.0445(3) Uani 1 1 d . . .
H5 H 0.3517(11) 0.9735(13) 0.0031(9) 0.047(4) Uiso 1 1 d . . .
C6 C 0.41748(10) 0.89584(11) 0.11540(9) 0.0462(3) Uani 1 1 d . . .
H6 H 0.4420(12) 0.9694(14) 0.1440(9) 0.055(4) Uiso 1 1 d . . .
C6A C 0.43088(9) 0.79127(11) 0.16395(8) 0.0393(3) Uani 1 1 d . . .
C6B C 0.39960(8) 0.69429(10) 0.11741(7) 0.0322(2) Uani 1 1 d . . .
C7 C 0.45177(10) 0.77375(13) 0.25371(9) 0.0458(3) Uani 1 1 d . . .
H7 H 0.4805(11) 0.8395(13) 0.2968(9) 0.048(4) Uiso 1 1 d . . .
C8 C 0.42743(9) 0.67198(13) 0.28869(8) 0.0450(3) Uani 1 1 d . . .
H8 H 0.4366(12) 0.6664(13) 0.3496(10) 0.051(4) Uiso 1 1 d . . .
C8A C 0.38037(9) 0.57676(11) 0.23813(7) 0.0378(3) Uani 1 1 d . . .
C8B C 0.37534(8) 0.59001(10) 0.15326(7) 0.0324(2) Uani 1 1 d . . .
C9 C 0.32047(10) 0.48112(12) 0.25864(8) 0.0432(3) Uani 1 1 d . . .
H9 H 0.3256(11) 0.4621(13) 0.3198(9) 0.050(4) Uiso 1 1 d . . .
C10 C 0.25116(10) 0.42211(11) 0.19793(9) 0.0439(3) Uani 1 1 d . . .
H10 H 0.2075(12) 0.3609(14) 0.2161(9) 0.054(4) Uiso 1 1 d . . .
C10A C 0.23389(9) 0.45199(10) 0.11016(8) 0.0377(3) Uani 1 1 d . . .
C10B C 0.30444(9) 0.52938(9) 0.09124(7) 0.0328(2) Uani 1 1 d . . .
C11 C 0.72623(10) 0.52965(11) 0.20389(8) 0.0408(3) Uani 1 1 d . . .
H11 H 0.7102(10) 0.4534(12) 0.2320(8) 0.040(3) Uiso 1 1 d . . .
C12 C 0.64930(10) 0.57734(12) 0.14267(9) 0.0426(3) Uani 1 1 d . . .
H12 H 0.5802(12) 0.5354(13) 0.1247(9) 0.054(4) Uiso 1 1 d . . .
C12A C 0.66747(9) 0.67778(10) 0.09584(8) 0.0366(3) Uani 1 1 d . . .
C12B C 0.76057(8) 0.73203(10) 0.12656(7) 0.0311(2) Uani 1 1 d . . .
C13 C 0.61480(9) 0.71631(12) 0.01343(9) 0.0425(3) Uani 1 1 d . . .
H13 H 0.5467(13) 0.6829(13) -0.0122(10) 0.056(4) Uiso 1 1 d . . .
C14 C 0.66196(10) 0.78807(11) -0.03447(8) 0.0413(3) Uani 1 1 d . . .
H14 H 0.6261(12) 0.8061(13) -0.0927(10) 0.050(4) Uiso 1 1 d . . .
C14A C 0.76644(9) 0.82999(10) -0.00541(7) 0.0349(3) Uani 1 1 d . . .
C14B C 0.80857(9) 0.80654(9) 0.07770(7) 0.0304(2) Uani 1 1 d . . .
C15 C 0.84007(11) 0.87118(10) -0.05273(7) 0.0395(3) Uani 1 1 d . . .
H15 H 0.8162(11) 0.8960(12) -0.1118(9) 0.047(4) Uiso 1 1 d . . .
C16 C 0.94583(10) 0.86869(10) -0.02105(7) 0.0376(3) Uani 1 1 d . . .
H16 H 0.9933(11) 0.8919(12) -0.0581(8) 0.041(3) Uiso 1 1 d . . .
C16A C 0.98929(9) 0.82536(9) 0.06183(7) 0.0322(2) Uani 1 1 d . . .
C16B C 0.91713(8) 0.80384(9) 0.11020(6) 0.0286(2) Uani 1 1 d . . .
C17 C 1.09196(9) 0.78049(10) 0.09613(8) 0.0356(3) Uani 1 1 d . . .
H17 H 1.1501(12) 0.7969(12) 0.0701(9) 0.048(4) Uiso 1 1 d . . .
C18 C 1.11082(9) 0.70669(10) 0.16388(7) 0.0354(3) Uani 1 1 d . . .
H18 H 1.1828(11) 0.6741(12) 0.1827(9) 0.045(4) Uiso 1 1 d . . .
C18A C 1.02881(9) 0.66960(10) 0.20445(6) 0.0317(2) Uani 1 1 d . . .
C18B C 0.93633(8) 0.72803(9) 0.17954(6) 0.0287(2) Uani 1 1 d . . .
C19 C 1.02149(9) 0.56741(10) 0.25270(7) 0.0364(3) Uani 1 1 d . . .
H19 H 1.0851(11) 0.5226(12) 0.2760(8) 0.040(3) Uiso 1 1 d . . .
C20 C 0.92711(10) 0.52385(11) 0.26228(7) 0.0373(3) Uani 1 1 d . . .
H20 H 0.9270(11) 0.4493(13) 0.2909(9) 0.047(4) Uiso 1 1 d . . .
C20A C 0.82967(9) 0.57789(10) 0.22471(7) 0.0340(3) Uani 1 1 d . . .
C20B C 0.83956(8) 0.68349(9) 0.18946(6) 0.0302(2) Uani 1 1 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
C1 C2 1.377(2) . y
C1 C10A 1.4417(18) . y
C1 H1 0.969(15) . n
C2 C2A 1.4449(18) . y
C2 H2 1.000(15) . n
C2A C2B 1.3780(16) . y
C2A C3 1.4409(19) . y
C2B C10B 1.4118(16) . y
C2B C4B 1.4109(16) . y
C3 C4 1.381(2) . y
C3 H3 1.011(15) . n
C4 C4A 1.4443(18) . y
C4 H4 1.005(15) . n
C4A C4B 1.3805(16) . y
C4A C5 1.4421(18) . y
C4B C6B 1.4125(16) . y
C5 C6 1.381(2) . y
C5 H5 0.993(15) . n
C6 C6A 1.4448(18) . y
C6 H6 0.997(16) . n
C6A C6B 1.3761(17) . y
C6A C7 1.4444(19) . y
C6B C8B 1.4152(16) . y
C7 C8 1.384(2) . y
C7 H7 1.055(15) . n
C8 C8A 1.4428(19) . y
C8 H8 0.976(15) . n
C8A C8B 1.3791(17) . y
C8A C9 1.4456(18) . y
C8B C10B 1.4122(16) . y
C9 C10 1.380(2) . y
C9 H9 1.009(15) . n
C10 C10A 1.4425(18) . y
C10 H10 1.000(16) . n
C10A C10B 1.3758(16) . y
C11 C12 1.3796(19) . y
C11 C20A 1.4454(18) . y
C11 H11 1.043(14) . n
C12 C12A 1.4458(18) . y
C12 H12 1.020(16) . n
C12A C12B 1.3759(16) . y
C12A C13 1.4467(18) . y
C12B C14B 1.4145(16) . y
C12B C20B 1.4148(15) . y
C13 C14 1.378(2) . y
C13 H13 0.985(16) . n
C14 C14A 1.4417(18) . y
C14 H14 0.989(15) . n
C14A C14B 1.3782(16) . y
C14A C15 1.4417(18) . y
C14B C16B 1.4149(15) . y
C15 C16 1.3786(19) . y
C15 H15 0.990(15) . n
C16 C16A 1.4423(16) . y
C16 H16 0.994(14) . n
C16A C16B 1.3789(16) . y
C16A C17 1.4466(17) . y
C16B C18B 1.4150(15) . y
C17 C18 1.3806(18) . y
C17 H17 0.969(16) . n
C18 C18A 1.4454(17) . y
C18 H18 1.007(15) . n
C18A C18B 1.3790(15) . y
C18A C19 1.4428(17) . y
C18B C20B 1.4156(15) . y
C19 C20 1.3806(18) . y
C19 H19 0.992(14) . n
C20 C20A 1.4438(17) . y
C20 H20 0.988(15) . n
C20A C20B 1.3774(16) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10006487
