#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100836.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_2100836
loop_
_publ_author_name
'Mizuguchi, J.'
'Grubenmann, A.'
'Wooden, G.'
'Rihs, G.'
_publ_section_title
;
 Structures of 3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and
 2,5-dimethyl-3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              696
_journal_page_last               700
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H12 N2 O2'
_chemical_formula_weight         288.310
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.110(10)
_cell_angle_beta                 86.970(10)
_cell_angle_gamma                95.020(10)
_cell_formula_units_Z            1
_cell_length_a                   3.8170(10)
_cell_length_b                   6.5160(10)
_cell_length_c                   13.531(2)
_cell_volume                     334.36(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.73
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      1.410
_exptl_crystal_F_000             150
_[local]_cod_data_source_file    bx0577.cif
_[local]_cod_data_source_block   bx0577a
_cod_original_cell_volume        334.3(2)
_cod_database_code               2100836
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .9477(8) .3188(4) -.1055(2) .0450(10)
N1 .6913(9) .2982(5) .0534(2) .0390(10)
C1 .7640(10) .2203(5) -.0440(3) .0360(10)
C2 .4880(10) .1578(5) .1085(3) .0340(10)
C3 .5820(10) .0168(6) -.0476(3) .0350(10)
C4 .3860(10) .2047(6) .2119(3) .0380(10)
C5 .4610(10) .4033(6) .2554(3) .0470(10)
C6 .3600(10) .4399(7) .3551(3) .0570(10)
C7 .1880(10) .2885(8) .4089(4) .0610(10)
C8 .1130(10) .0924(8) .3663(4) .0600(10)
C9 .2110(10) .0498(7) .2670(3) .0490(10)
H1 .640(10) .530(8) .218(4) .038(8)
H2 .420(10) .564(8) .387(4) .039(8)
H3 .120(10) .345(9) .486(5) .063(8)
H4 -.030(10) -.015(8) .402(4) .042(8)
H5 .170(10) -.081(8) .236(4) .046(8)
HN .825(9) .435(6) .068(3) .013(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.230(5)
N1 C1 1.409(5)
N1 HN 1.00(3)
N1 C2 1.372(5)
C1 C3 1.442(5)
C2 C3 1.383(5)
C2 C4 1.455(5)
C4 C5 1.404(5)
C4 C9 1.391(6)
C5 C6 1.397(6)
C5 H1 1.15(5)
C6 C7 1.360(7)
C6 H2 0.92(5)
C7 C8 1.386(7)
C7 H3 1.11(6)
C8 C9 1.394(6)
C8 H4 0.98(5)
C9 H5 0.94(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C2 112.1(3)
C1 N1 HN 112(2)
C2 N1 HN 136(2)
O1 C1 N1 123.0(4)
O1 C1 C3 132.8(4)
N1 C1 C3 104.2(4)
N1 C2 C3 107.3(3)
N1 C2 C4 121.4(3)
C3 C2 C4 131.4(4)
C1 C3 C2 143.5(4)
C1 C3 C3 107.7(3)
C2 C3 C3 108.8(3)
C2 C4 C5 120.8(4)
C2 C4 C9 118.9(3)
C5 C4 C9 120.3(4)
C4 C5 C6 118.5(4)
C4 C5 H1 123(3)
C6 C5 H1 117(3)
C5 C6 C7 121.1(3)
C5 C6 H2 120(3)
C7 C6 H2 118(3)
C6 C7 C8 120.5(5)
C6 C7 H3 112(3)
C8 C7 H3 128(3)
C7 C8 C9 120.0(4)
C7 C8 H4 122(3)
C9 C8 H4 118(3)
C4 C9 C8 119.5(4)
C4 C9 H5 118(3)
C8 C9 H5 122(3)
_journal_paper_doi 10.1107/S0108768192003033