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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000623.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_2000623
loop_
_publ_author_name
'Gilardi, R.'
'George, C.'
'Flippen-Anderson, J. L.'
_publ_section_title
;
 Structure of 3-nitrato-1-nitroazetidine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1679
_journal_page_last               1680
_journal_paper_doi               10.1107/S0108270192000696
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C3 H5 N3 O5'
_chemical_formula_weight         163.1
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6460(10)
_cell_length_b                   10.6460(10)
_cell_length_c                   5.752(2)
_cell_volume                     651.9(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.15
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             336
_cod_data_source_file            hh0586.cif
_cod_data_source_block           hh0586a
_cod_database_code               2000623
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .5029(3) .1861(3) .4851 .0240(10)
N(1A) .4262(3) .2477(4) .6353(10) .0280(10)
O(1A) .4073(3) .1982(3) .8262(9) .0300(10)
O(1B) .3785(3) .3467(3) .5657(9) .0380(10)
C(2) .5802(4) .2568(5) .3140(11) .026(2)
C(3) .6853(4) .1611(4) .3617(11) .023(2)
O(3A) .6922(3) .0813(3) .1585(9) .0270(10)
N(3A) .7812(4) -.0169(4) .1873(12) .030(2)
O(3B) .7925(3) -.0787(3) .0131(9) .0440(10)
O(3C) .8305(3) -.0275(3) .3741(9) .0360(10)
C(4) .6093(5) .1055(5) .5641(11) .026(2)
H(3) .770(4) .191(4) .400(10) ?
H(4A) .637(5) .129(5) .721(9) ?
H(2A) .604(5) .341(5) .372(11) ?
H(2B) .545(5) .256(5) .160(10) ?
H(4B) .586(4) .012(5) .546(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) N(1A) 1.358(5)
N(1) C(4) 1.491(6)
N(1A) O(1B) 1.237(5)
C(3) O(3A) 1.447(7)
O(3A) N(3A) 1.420(5)
N(3A) O(3C) 1.202(8)
N(1) C(2) 1.488(6)
N(1A) O(1A) 1.234(7)
C(2) C(3) 1.538(7)
C(3) C(4) 1.537(8)
N(3A) O(3B) 1.205(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 14529670