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#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/12/8101221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101221
loop_
_publ_author_name
'Mizuguchi, Jin'
'Matsumoto, Shinya'
_publ_section_title
;
Crystal structure of 3,6-bis(3-cyanophenyl)pyrrolo[3,4-c]pyrrole-1,
4-dione, C₂₀H₁₀N₄O₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               196
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C20 H10 N4 O2 '
_chemical_formula_sum            'C20 H10 N4 O2'
_chemical_formula_weight         338.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.163(10)
_cell_angle_beta                 97.803(9)
_cell_angle_gamma                91.53(1)
_cell_formula_units_Z            1
_cell_length_a                   6.835(1)
_cell_length_b                   14.800(3)
_cell_length_c                   3.7334(3)
_cell_measurement_temperature    296.2
_cell_volume                     370.85(10)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.515
_refine_ls_R_factor_obs          0.0612
_refine_ls_wR_factor_obs         0.0774
_cod_original_formula_sum        'C20 H10 N4 O2 '
_cod_database_code               8101221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
O(1) -0.3187(3) 0.0963(1) -0.3953(6) 0.0356(5) Uani d . 1.00 .
N(1) -0.2914(3) -0.0474(1) -0.2166(6) 0.0286(5) Uani d . 1.00 .
N(2) 0.2018(5) -0.4329(2) 0.4272(9) 0.0562(9) Uani d . 1.00 .
C(1) -0.2200(4) 0.0397(2) -0.2431(7) 0.0282(6) Uani d . 1.00 .
C(2) -0.1514(4) -0.0988(2) -0.0409(7) 0.0267(6) Uani d . 1.00 .
C(3) -0.0180(4) 0.0431(2) -0.0595(7) 0.0271(6) Uani d . 1.00 .
C(4) -0.1945(4) -0.1920(2) 0.0175(7) 0.0276(6) Uani d . 1.00 .
C(5) -0.0421(4) -0.2448(2) 0.1488(8) 0.0329(7) Uani d . 1.00 .
C(6) -0.0833(4) -0.3342(2) 0.2034(8) 0.0343(7) Uani d . 1.00 .
C(7) -0.2773(5) -0.3712(2) 0.1302(9) 0.0400(8) Uani d . 1.00 .
C(8) -0.4267(4) -0.3188(2) 0.0042(9) 0.0422(8) Uani d . 1.00 .
C(9) -0.3884(4) -0.2306(2) -0.0583(8) 0.0339(7) Uani d . 1.00 .
C(10) 0.0749(5) -0.3893(2) 0.3282(9) 0.0420(8) Uani d . 1.00 .
H(1N) -0.4228 -0.0695 -0.3088 0.0343 Uiso calc . 1.00 .
H(5) 0.0898 -0.2199 0.2009 0.0395 Uiso calc . 1.00 .
H(7) -0.3052 -0.4324 0.1674 0.0480 Uiso calc . 1.00 .
H(8) -0.5590 -0.3434 -0.0403 0.0506 Uiso calc . 1.00 .
H(9) -0.4933 -0.1958 -0.1531 0.0410 Uiso calc . 1.00 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(1) 1.234(3) 1_555 1_555 yes
N(1) C(1) 1.387(3) 1_555 1_555 yes
N(1) C(2) 1.385(3) 1_555 1_555 yes
N(1) H(1N) 0.951 1_555 1_555 no
N(2) C(10) 1.143(4) 1_555 1_555 yes
C(1) C(3) 1.452(3) 1_555 1_555 yes
C(2) C(3) 1.384(3) 1_555 2_555 yes
C(2) C(4) 1.452(3) 1_555 1_555 yes
C(3) C(3) 1.420(4) 1_555 2_555 yes
C(4) C(5) 1.392(4) 1_555 1_555 yes
C(4) C(9) 1.407(4) 1_555 1_555 yes
C(5) C(6) 1.390(4) 1_555 1_555 yes
C(5) H(5) 0.950 1_555 1_555 no
C(6) C(7) 1.400(4) 1_555 1_555 yes
C(6) C(10) 1.434(4) 1_555 1_555 yes
C(7) C(8) 1.367(4) 1_555 1_555 yes
C(7) H(7) 0.950 1_555 1_555 no
C(8) C(9) 1.379(4) 1_555 1_555 yes
C(8) H(8) 0.951 1_555 1_555 no
C(9) H(9) 0.950 1_555 1_555 no
