#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020361.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_4020361
loop_
_publ_author_name
'Matthias Beinhoff'
'Wilfried Weigel'
'Wolfgang Rettig'
'Irene Brüdgam'
'Hans Hartl'
'Dieter Schlüter'
_publ_section_title
;
Towards Quantifying a Solvation Gradient in Dendrimers.
Phenylene-Alkylene-Dendrons with Site-Specifically Incorporated
Solvatochromic Pyrene Probes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6583
_journal_page_last               6591
_journal_paper_doi               10.1021/jo050302p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H13 N O'
_chemical_formula_weight         331.35
_chemical_name_common            4-(8-Formyl-pyren-1-yl)-benzonitrile
_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                 108.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8742(14)
_cell_length_b                   6.7877(7)
_cell_length_c                   16.8008(16)
_cell_measurement_temperature    153(2)
_cell_volume                     1606.3(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.370
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '153(2)K' was changed to '153(2)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020361
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 0.36271(11) 0.8460(2) 0.63905(9) 0.0280(4) Uani 1 1 d . . .
C2 C 0.31085(11) 0.8460(2) 0.69490(10) 0.0327(4) Uani 1 1 d . . .
H2 H 0.2449 0.8425 0.6738 0.039 Uiso 1 1 calc R . .
C3 C 0.35477(12) 0.8511(2) 0.78038(10) 0.0335(4) Uani 1 1 d . . .
H3 H 0.3183 0.8527 0.8161 0.040 Uiso 1 1 calc R . .
C3A C 0.45334(11) 0.8540(2) 0.81404(9) 0.0288(4) Uani 1 1 d . . .
C4 C 0.50096(13) 0.8568(2) 0.90301(10) 0.0359(4) Uani 1 1 d . . .
H4 H 0.4652 0.8599 0.9393 0.043 Uiso 1 1 calc R . .
C5 C 0.59524(13) 0.8550(2) 0.93471(10) 0.0366(4) Uani 1 1 d . . .
H5 H 0.6238 0.8580 0.9927 0.044 Uiso 1 1 calc R . .
C5A C 0.65398(12) 0.8484(2) 0.88169(9) 0.0315(4) Uani 1 1 d . . .
C6 C 0.75228(13) 0.8389(2) 0.91371(10) 0.0394(4) Uani 1 1 d . . .
H6 H 0.7819 0.8403 0.9716 0.047 Uiso 1 1 calc R . .
C7 C 0.80665(12) 0.8273(2) 0.86127(10) 0.0393(4) Uani 1 1 d . . .
H7 H 0.8722 0.8154 0.8845 0.047 Uiso 1 1 calc R . .
C8 C 0.76569(11) 0.8330(2) 0.77422(10) 0.0318(4) Uani 1 1 d . . .
C8A C 0.66594(10) 0.8470(2) 0.73888(9) 0.0265(3) Uani 1 1 d . . .
C9 C 0.61776(11) 0.8532(2) 0.65015(9) 0.0274(4) Uani 1 1 d . . .
H9 H 0.6535 0.8556 0.6138 0.033 Uiso 1 1 calc R . .
C10 C 0.52206(11) 0.8558(2) 0.61751(9) 0.0269(4) Uani 1 1 d . . .
H10 H 0.4938 0.8605 0.5595 0.032 Uiso 1 1 calc R . .
C10A C 0.46311(10) 0.8515(2) 0.67004(9) 0.0242(3) Uani 1 1 d . . .
C10B C 0.50855(11) 0.8525(2) 0.75868(9) 0.0253(3) Uani 1 1 d . . .
C10C C 0.60957(11) 0.8503(2) 0.79291(9) 0.0263(4) Uani 1 1 d . . .
C11 C 0.30562(12) 0.8354(2) 0.54975(10) 0.0365(4) Uani 1 1 d . . .
H11 H 0.2402 0.8368 0.5383 0.044 Uiso 1 1 calc R . .
C12 C 0.82799(11) 0.8163(2) 0.72069(10) 0.0338(4) Uani 1 1 d . . .
C13 C 0.83464(11) 0.9669(3) 0.66641(10) 0.0387(4) Uani 1 1 d . . .
H13 H 0.7984 1.0803 0.6625 0.046 Uiso 1 1 calc R . .
C14 C 0.89406(11) 0.9501(3) 0.61854(10) 0.0409(4) Uani 1 1 d . . .
H14 H 0.8984 1.0526 0.5832 0.049 Uiso 1 1 calc R . .
C15 C 0.94744(11) 0.7802(3) 0.62300(10) 0.0406(4) Uani 1 1 d . . .
C16 C 0.94201(13) 0.6296(3) 0.67707(12) 0.0501(5) Uani 1 1 d . . .
H16 H 0.9782 0.5161 0.6810 0.060 Uiso 1 1 calc R . .
C17 C 0.88284(12) 0.6487(3) 0.72484(12) 0.0466(5) Uani 1 1 d . . .
H17 H 0.8795 0.5469 0.7608 0.056 Uiso 1 1 calc R . .
C18 C 1.00729(13) 0.7613(3) 0.57103(12) 0.0483(5) Uani 1 1 d . . .
N1 N 1.05439(12) 0.7472(3) 0.52917(11) 0.0637(5) Uani 1 1 d . . .
O1 O 0.33246(8) 0.8250(2) 0.48925(7) 0.0473(4) 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 1.393(2) . ?
C1 C10A 1.415(2) . ?
C1 C11 1.469(2) . ?
C2 C3 1.374(2) . ?
C3 C3A 1.392(2) . ?
C3A C10B 1.425(2) . ?
C3A C4 1.434(2) . ?
C4 C5 1.331(2) . ?
C5 C5A 1.435(2) . ?
C5A C6 1.388(2) . ?
C5A C10C 1.424(2) . ?
C6 C7 1.376(2) . ?
C7 C8 1.393(2) . ?
C8 C8A 1.413(2) . ?
C8 C12 1.488(2) . ?
C8A C10C 1.420(2) . ?
C8A C9 1.4322(19) . ?
C9 C10 1.351(2) . ?
C10 C10A 1.430(2) . ?
C10A C10B 1.4241(19) . ?
C10B C10C 1.426(2) . ?
C11 O1 1.2076(18) . ?
C12 C17 1.389(2) . ?
C12 C13 1.394(2) . ?
C13 C14 1.378(2) . ?
C14 C15 1.388(2) . ?
C15 C16 1.387(2) . ?
C15 C18 1.439(3) . ?
C16 C17 1.375(2) . ?
C18 N1 1.145(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9384799
