#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100837.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_2100837
loop_
_publ_author_name
'Mizuguchi, J.'
'Grubenmann, A.'
'Wooden, G.'
'Rihs, G.'
_publ_section_title
;
 Structures of 3,6-diphenylpyrrolo[3,4-c]pyrrole-1,4-dione and
 2,5-dimethyl-3,6-diphenylpyrrolo[3,4-c]pyrrole-1,4-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              696
_journal_page_last               700
_journal_paper_doi               10.1107/S0108768192003033
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H16 N2 O2'
_chemical_formula_weight         316.359
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6660(10)
_cell_length_b                   12.0030(10)
_cell_length_c                   10.7790(10)
_cell_volume                     1509.4(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.54
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      1.388
_exptl_crystal_F_000             522
_cod_data_source_file            bx0577.cif
_cod_data_source_block           bx0577b
_cod_database_code               2100837
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .4290(3) .7692(3) -.0569(3) .0610(10)
N1 .5624(3) .8483(3) .0771(3) .0270(10)
C1 .4751(4) .8528(3) -.0148(4) .0240(10)
C2 .6005(4) .9549(3) .1096(4) .0270(10)
C3 .4612(3) .9711(3) -.0392(4) .0240(10)
C4 .6878(3) .9765(4) .2036(4) .0250(10)
C5 .7795(4) .9034(4) .2284(5) .0350(10)
C6 .8579(4) .9280(5) .3221(5) .0430(10)
C7 .8478(4) 1.0254(5) .3900(5) .0410(10)
C8 .7604(4) 1.1011(4) .3634(4) .0350(10)
C9 .6805(4) 1.0772(4) .2703(4) .0280(10)
C10 .6006(5) .7415(4) .1269(5) .0420(10)
H1 .794(5) .843(5) .161(6) .038(9)
H2 .928(5) .885(5) .326(5) .042(9)
H3 .895(4) 1.037(4) .451(5) .025(8)
H4 .752(4) 1.179(4) .424(4) .029(9)
H5 .613(5) 1.138(5) .261(5) .035(9)
H6 .562(4) .704(4) .134(4) .032(9)
H7 .694(4) .715(4) .073(5) .039(9)
H8 .593(3) .747(3) .223(3) .013(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C2 111.5(3)
C1 N1 C10 120.5(4)
C2 N1 C10 127.9(4)
O1 C1 N1 122.7(3)
O1 C1 C3 133.2(4)
N1 C1 C3 104.1(4)
N1 C2 C3 106.7(3)
N1 C2 C4 123.9(4)
C3 C2 C4 129.4(3)
C1 C3 C2 142.3(4)
C1 C3 C3 107.4(4)
C2 C3 C3 110.4(4)
C2 C4 C5 123.4(4)
C2 C4 C9 117.7(4)
C5 C4 C9 118.9(3)
C4 C5 C6 120.2(5)
C4 C5 H1 115(3)
C6 C5 H1 123(3)
C5 C6 C7 120.4(5)
C5 C6 H2 118(3)
C7 C6 H2 120(3)
C6 C7 C8 120.2(5)
C6 C7 H3 119(3)
C8 C7 H3 121(3)
C7 C8 C9 120.0(4)
C7 C8 H4 119(3)
C9 C8 H4 121(3)
C4 C9 C8 120.1(4)
C4 C9 H5 125(3)
C8 C9 H5 115(3)
N1 C10 H6 116(4)
N1 C10 H7 108(2)
N1 C10 H8 106(2)
H6 C10 H7 119(5)
H6 C10 H8 82(4)
H7 C10 H8 123(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.226(5)
N1 C1 1.422(6)
N1 C10 1.460(6)
N1 C2 1.399(5)
C1 C3 1.453(6)
C2 C3 1.371(6)
C2 C4 1.460(6)
C4 C5 1.409(6)
C4 C9 1.409(6)
C5 C6 1.394(7)
C5 H1 1.05(6)
C6 C7 1.385(8)
C6 H2 0.97(6)
C7 C8 1.396(7)
C7 H3 0.87(5)
C8 C9 1.399(6)
C8 H4 1.15(5)
C9 H5 1.08(6)
C10 H6 0.64(4)
C10 H7 1.27(5)
C10 H8 1.04(4)
