#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/11/4021115.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_4021115
loop_
_publ_author_name
'Ken-Tsung Wong'
'Fu-Chuan Fang'
'Yi-Ming Cheng'
'Pi-Tai Chou'
'Gene-Hsiang Lee'
'Yu Wang'
_publ_section_title
;
 A New Series of Pyrimidine-Containing Linear Molecules:
 Their Elegant Crystal Structures and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8038
_journal_page_last               8044
_journal_paper_doi               10.1021/jo048914h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H12 N2'
_chemical_formula_weight         304.34
_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                 96.274(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9231(2)
_cell_length_b                   31.2133(13)
_cell_length_c                   8.7400(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1606.17(11)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.259
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021115
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
N1 N 1.1873(2) 0.05433(4) 0.80940(16) 0.0531(4) Uani 1 1 d . . .
N2 N 0.9110(2) 0.06779(4) 0.98236(15) 0.0538(4) Uani 1 1 d . . .
C1 C 1.7221(3) 0.17729(6) 1.0806(2) 0.0605(5) Uani 1 1 d . . .
H1A H 1.7649 0.1630 0.9949 0.073 Uiso 1 1 calc R . .
C2 C 1.8572(3) 0.20932(6) 1.1490(2) 0.0680(5) Uani 1 1 d . . .
H2A H 1.9904 0.2169 1.1084 0.082 Uiso 1 1 calc R . .
C3 C 1.7970(3) 0.23021(6) 1.2765(2) 0.0699(6) Uani 1 1 d . . .
H3A H 1.8886 0.2520 1.3214 0.084 Uiso 1 1 calc R . .
C4 C 1.6016(3) 0.21898(6) 1.3381(2) 0.0680(5) Uani 1 1 d . . .
H4A H 1.5625 0.2328 1.4257 0.082 Uiso 1 1 calc R . .
C5 C 1.4637(3) 0.18728(5) 1.2702(2) 0.0598(5) Uani 1 1 d . . .
H5A H 1.3311 0.1799 1.3118 0.072 Uiso 1 1 calc R . .
C6 C 1.5212(3) 0.16625(5) 1.13998(19) 0.0514(4) Uani 1 1 d . . .
C7 C 1.3783(3) 0.13314(5) 1.06809(19) 0.0555(4) Uani 1 1 d . . .
C8 C 1.2578(3) 0.10625(5) 1.00603(18) 0.0535(4) Uani 1 1 d . . .
C9 C 1.1119(3) 0.07445(5) 0.92897(17) 0.0455(4) Uani 1 1 d . . .
C10 C 1.0489(3) 0.02552(5) 0.73859(18) 0.0514(4) Uani 1 1 d . . .
H10A H 1.0961 0.0111 0.6545 0.062 Uiso 1 1 calc R . .
C11 C 0.8369(2) 0.01560(4) 0.78310(16) 0.0440(4) Uani 1 1 d . . .
C12 C 0.7778(3) 0.03856(5) 0.90870(18) 0.0521(4) Uani 1 1 d . . .
H12A H 0.6373 0.0332 0.9430 0.062 Uiso 1 1 calc R . .
C13 C 0.6895(3) -0.01575(5) 0.70703(17) 0.0485(4) Uani 1 1 d . . .
C14 C 0.5630(3) -0.04205(5) 0.64639(17) 0.0464(4) Uani 1 1 d . . .
C15 C 0.4056(2) -0.07330(4) 0.57720(16) 0.0410(4) Uani 1 1 d . . .
C16 C 0.4414(3) -0.09380(5) 0.44056(17) 0.0481(4) Uani 1 1 d . . .
H16A H 0.5698 -0.0874 0.3925 0.058 Uiso 1 1 calc R . .
C17 C 0.2880(3) -0.12350(5) 0.37628(17) 0.0507(4) Uani 1 1 d . . .
H17A H 0.3144 -0.1372 0.2854 0.061 Uiso 1 1 calc R . .
C18 C 0.0939(3) -0.13341(5) 0.44515(18) 0.0459(4) Uani 1 1 d . . .
C19 C 0.0587(3) -0.11297(5) 0.58157(18) 0.0489(4) Uani 1 1 d . . .
H19A H -0.0705 -0.1192 0.6290 0.059 Uiso 1 1 calc R . .
C20 C 0.2129(3) -0.08364(5) 0.64735(17) 0.0464(4) Uani 1 1 d . . .
H20A H 0.1882 -0.0706 0.7397 0.056 Uiso 1 1 calc R . .
C21 C -0.0687(3) -0.16400(5) 0.3770(2) 0.0611(5) Uani 1 1 d . . .
C22 C -0.2048(4) -0.18856(7) 0.3226(3) 0.0895(8) Uani 1 1 d . . .
H22A H -0.308(4) -0.2061(8) 0.275(3) 0.134 Uiso 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
N1 C10 1.3237(18) . ?
N1 C9 1.3372(19) . ?
N2 C12 1.3261(19) . ?
N2 C9 1.341(2) . ?
C1 C2 1.376(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.372(3) . ?
C3 C4 1.374(3) . ?
C4 C5 1.376(2) . ?
C5 C6 1.388(2) . ?
C6 C7 1.436(2) . ?
C7 C8 1.193(2) . ?
C8 C9 1.435(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.388(2) . ?
C11 C13 1.427(2) . ?
C13 C14 1.196(2) . ?
C14 C15 1.436(2) . ?
C15 C20 1.391(2) . ?
C15 C16 1.391(2) . ?
C16 C17 1.375(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.388(2) . ?
C18 C21 1.438(2) . ?
C19 C20 1.374(2) . ?
C21 C22 1.175(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9430181
