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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001768.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_2001768
loop_
_publ_author_name
'De Bondt, H. L.'
'Ragia, E.'
'Blaton, N. M.'
'Peeters, O. M.'
'De Ranter, C. J.'
_publ_section_title
;
 Structure of 4(5)-nitroimidazole at 100 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              693
_journal_page_last               695
_journal_paper_doi               10.1107/S0108270192011326
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H3 N3 O2'
_chemical_formula_weight         113.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.41(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9559(4)
_cell_length_b                   9.9130(6)
_cell_length_c                   7.3045(4)
_cell_volume                     438.76(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1367
_exptl_crystal_density_diffrn    1.7117
_exptl_crystal_density_meas      1.64
_exptl_crystal_F_000             232
_cod_data_source_file            hh1003.cif
_cod_data_source_block           hh1003_structure_1_of_1
_cod_original_cell_volume        438.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001768
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .7619(2) -.01010(10) .6960(2) .0146(2)
C2 .7581(2) .10190(10) .8011(2) .0157(2)
N3 .7666(2) .21320(10) .7071(2) .0151(2)
C4 .7757(2) .16730(10) .5350(2) .0137(3)
C5 .7724(2) .03030(10) .5238(2) .0148(3)
N41 .7865(2) .25950(10) .3902(2) .0152(2)
O42 .7881(2) .38150(10) .42410(10) .0202(2)
O43 .7937(2) .21280(10) .23680(10) .0217(2)
H1 .751(2) -.098(2) .735(2) .019
H2 .746(2) .096(2) .925(2) .019
H5 .777(2) -.028(2) .425(2) .019
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 C5 107.90(10)
C2 N1 H1 125.0(10)
C5 N! H1 127.0(10)
N1 C2 N3 111.90(10)
N1 C2 H2 122.0(10)
N3 C2 H2 126.0(10)
C2 N3 C4 103.60(10)
N3 C4 C5 112.40(10)
N3 C4 N41 120.70(10)
C5 C4 N41 126.90(10)
N1 C5 C4 104.3(2)
N1 C5 H5 124.7(9)
C4 C5 H5 131.0(10)
C4 N41 O42 118.50(10)
C4 N41 O43 118.20(10)
O42 N41 O43 123.30(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.357(2)
C2 N3 1.317(2)
N3 C4 1.367(2)
C4 C5 1.360(2)
C5 N1 1.355(2)
C4 N41 1.428(2)
N41 O42 1.234(2)
N41 O43 1.236(2)
N1 H1 0.93(2)
C2 H2 0.95(2)
C5 H5 0.94(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 18208
