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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/2/00/06/2000624.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_2000624
loop_
_publ_author_name
'Gilardi, R.'
'George, C.'
'Flippen-Anderson, J. L.'
_publ_section_title
;
 Structure of 1,1,3,3-tetranitrocyclobutane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1680
_journal_page_last               1681
_journal_paper_doi               10.1107/S0108270192000702
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C4 H4 N4 O8'
_chemical_formula_weight         236.1
_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                85.880(10)
_cell_angle_beta                 84.620(10)
_cell_angle_gamma                85.130(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3010(10)
_cell_length_b                   7.8580(10)
_cell_length_c                   8.7360(10)
_cell_volume                     428.20(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.56
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             240
_cod_data_source_file            hh0587.cif
_cod_data_source_block           hh0587a
_cod_database_code               2000624
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
_atom_site_U_iso_or_equiv
C(1) -.0511(8) -.0170(8) .1225(8) .0270(10)
N(1) .0672(4) -.0992(3) .2488(3) .0400(10)
O(1) .1752(6) -.0129(5) .3126(4) .0680(10)
O(2) .0490(5) -.2511(4) .2782(3) .0600(10)
N(2) -.2694(4) .0473(3) .1912(4) .0410(10)
O(3) -.3919(4) .1123(3) .0996(4) .0680(10)
O(4) -.3080(16) .0335(18) .3316(12) .064(2)
C(2) .0615(7) .1225(4) .0187(3) .0340(10)
C(1') -.5234(8) -.5095(9) .3838(8) .029(2)
N(1') -.3853(4) -.4435(3) .2418(3) .0360(10)
O(1') -.2455(16) -.5421(17) .1925(12) .055(2)
O(2') -.4260(5) -.2988(4) .1923(3) .0550(10)
N(2') -.7089(4) -.5808(3) .3179(3) .0390(10)
O(3') -.8378(5) -.6373(3) .4167(4) .0680(10)
O(4') -.7164(5) -.5803(5) .1823(4) .0600(10)
C(2') -.4082(8) -.6258(4) .4988(3) .0360(10)
H(2A) .006(8) .218(7) -.003(5) ?
H(2B) .215(9) .142(5) .042(4) ?
H(2'A) -.442(7) -.739(6) .512(5) ?
H(2'B) -.248(7) -.638(4) .476(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(1) 1.470(7)
C(1) C(2) 1.547(7)
N(1) O(1) 1.200(5)
N(2) O(3) 1.219(4)
C(1') N(1') 1.532(7)
C(1') C(2') 1.505(7)
N(1') O(1') 1.193(11)
N(2') O(3') 1.215(4)
C(1) N(2) 1.510(6)
C(1) C(2a) 1.545(8)
N(1) O(2) 1.215(4)
N(2) O(4) 1.227(11)
C(1') N(2') 1.515(7)
C(1') C(2'a) 1.538(8)
N(1') O(2') 1.203(4)
N(2') O(4') 1.190(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053434