#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000243.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_2000243
loop_
_publ_author_name
'Ammon, H. L.'
_publ_section_title
;
 Structure of 1,3-dinitronaphthalene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2252
_journal_page_last               2254
_journal_paper_doi               10.1107/S0108270191003463
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C10 H6 N2 O4'
_chemical_formula_weight         218.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.742(9)
_cell_angle_beta                 99.570(9)
_cell_angle_gamma                100.309(9)
_cell_formula_units_Z            2
_cell_length_a                   7.5552(8)
_cell_length_b                   7.7630(10)
_cell_length_c                   9.0730(10)
_cell_volume                     474.12(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.05
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             224
_cod_data_source_file            cr0316.cif
_cod_data_source_block           cr0316a
_cod_original_cell_volume        474.1(2)
_cod_database_code               2000243
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .2694(6) -.3127(5) .2059(4)
O2 .2778(6) -.0770(5) .4188(4)
O3 .6779(4) .4995(4) .4419(3)
O4 .6418(5) .5701(4) .2343(4)
N1 .2788(5) -.1446(5) .2785(4)
N2 .6059(4) .4647(4) .3022(3)
C1 .3106(4) -.0181(4) .1931(4)
C2 .4304(5) .1555(5) .2828(4)
C3 .4699(4) .2791(4) .2062(3)
C4A .2640(4) .0543(4) -.0463(3)
C4 .3912(4) .2343(4) .0475(4)
C5 .1809(5) .0048(5) -.2130(4)
C6 .0585(5) -.1681(5) -.3032(4)
C7 .0144(5) -.2977(5) -.2326(4)
C8A .2212(4) -.0790(4) .0250(3)
C8 .0917(5) -.2568(5) -.0731(4)
H2 .483(5) .178(5) .371(5)
H4 .424(5) .318(5) -.006(4)
H5 .207(4) .099(4) -.260(3)
H6 -.006(5) -.197(5) -.411(5)
H7 -.067(5) -.401(5) -.300(4)
H8 .062(5) -.348(5) -.038(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11818
