#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101060
loop_
_publ_author_name
'Tonogaki, M.'
'Kawata, T.'
'Ohba, S.'
'Iwata, Y.'
'Shibuya, I.'
_publ_section_title
;
 Electron-density distribution in crystals of <i>p</i>-nitrobenzene
 derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1031
_journal_page_last               1039
_journal_paper_doi               10.1107/S0108768193005130
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H6 N2 O3'
_chemical_formula_sum            'C7 H6 N2 O3'
_chemical_formula_weight         166.1
_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.
_cell_angle_beta                 90.880(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.393(2)
_cell_length_b                   6.8005(9)
_cell_length_c                   13.814(2)
_cell_volume                     694.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.12
_exptl_crystal_density_diffrn    1.59
_cod_data_source_file            as0633.cif
_cod_data_source_block           as0633c
_cod_database_code               2101060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .53948(6) .85375(6) .40021(3)
O(2) .81567(8) -.03318(7) .22024(3)
O(3) .96082(7) -.09987(7) .35346(3)
N(1) .65934(7) .79621(6) .54857(3)
N(2) .86568(6) .00843(6) .30308(3)
C(1) .69553(6) .55117(6) .42019(3)
C(2) .66260(7) .50778(7) .32241(3)
C(3) .71774(7) .32961(7) .28329(3)
C(4) .80736(6) .19731(7) .34368(3)
C(5) .84271(7) .23551(7) .44080(3)
C(6) .78551(7) .41429(7) .47910(3)
C(7) .62587(6) .74514(6) .45642(3)
H(2) .5970(14) .6017(17) .2831(7)
H(3) .6952(13) .2970(16) .2140(7)
H(5) .9003(14) .1423(16) .4787(8)
H(6) .8102(12) .4294(14) .5472(6)
H(1N) .6099(14) .9067(17) .5712(7)
H(2N) .7168(15) .7187(19) .5919(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) N(2) O(3) 123.43(5)
O(2) N(2) C(4) 118.07(4)
O(3) N(2) C(4) 118.51(4)
C(2) C(1) C(6) 119.69(4)
C(2) C(1) C(7) 116.76(4)
C(6) C(1) C(7) 123.53(4)
C(1) C(2) C(3) 120.72(4)
C(2) C(3) C(4) 118.12(4)
N(2) C(4) C(3) 118.52(4)
N(2) C(4) C(5) 118.74(4)
C(3) C(4) C(5) 122.74(4)
C(4) C(5) C(6) 118.46(4)
C(1) C(6) C(5) 120.27(4)
O(1) C(7) N(1) 121.74(4)
O(1) C(7) C(1) 119.28(4)
N(1) C(7) C(1) 118.98(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(7) 1.2414(6)
O(2) N(2) 1.2301(6)
O(3) N(2) 1.2274(6)
N(1) C(7) 1.3388(6)
N(2) C(4) 1.4689(6)
C(1) C(2) 1.4002(6)
C(1) C(6) 1.3981(6)
C(1) C(7) 1.5045(6)
C(2) C(3) 1.3903(7)
C(3) C(4) 1.3883(7)
C(4) C(5) 1.3874(6)
C(5) C(6) 1.3942(7)
O(1) N(1) 2.8913(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12091