#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100540.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_7100540
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510081j
_journal_year                    2005
_chemical_formula_moiety         'C22 H18 N2 S2'
_chemical_formula_sum            'C22 H18 N2 S2'
_chemical_formula_weight         374.5
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.066(5)
_cell_angle_beta                 100.857(5)
_cell_angle_gamma                112.583(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4183(9)
_cell_length_b                   10.0041(10)
_cell_length_c                   11.1304(11)
_cell_measurement_temperature    293(2)
_cell_volume                     924.46(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.345
_cod_database_code               7100540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28792(7) 0.15642(6) 0.35090(5) 0.03649(17) Uani 1 1 d . . .
S2 S 0.81324(7) 0.51122(7) 0.71429(5) 0.04013(18) Uani 1 1 d . . .
C14 C 0.3467(2) 0.4089(2) 0.80141(18) 0.0304(4) Uani 1 1 d . . .
C6 C 0.3899(2) 0.1236(2) 0.49286(17) 0.0292(4) Uani 1 1 d . . .
H6A H 0.3376 0.0203 0.4964 0.035 Uiso 1 1 calc R . .
H6B H 0.5 0.1466 0.4936 0.035 Uiso 1 1 calc R . .
C18 C 0.9606(2) 0.6153(2) 0.64654(17) 0.0272(4) Uani 1 1 d . . .
C16 C 0.4917(2) 0.3777(2) 0.64745(17) 0.0277(4) Uani 1 1 d . . .
C8 C 0.2623(2) 0.1676(2) 0.66043(18) 0.0310(5) Uani 1 1 d . . .
H8 H 0.1928 0.0672 0.6325 0.037 Uiso 1 1 calc R . .
C17 C 0.6302(2) 0.4489(2) 0.59224(18) 0.0302(4) Uani 1 1 d . . .
H17A H 0.6231 0.5326 0.5613 0.036 Uiso 1 1 calc R . .
H17B H 0.6276 0.3772 0.5225 0.036 Uiso 1 1 calc R . .
N2 N 1.2165(2) 0.7815(2) 0.55684(19) 0.0416(5) Uani 1 1 d . . .
C9 C 0.2400(2) 0.2560(2) 0.76067(18) 0.0306(4) Uani 1 1 d . . .
N1 N 0.3309(3) -0.1373(2) 0.01932(18) 0.0464(5) Uani 1 1 d . . .
C22 C 0.9350(3) 0.6369(2) 0.52548(19) 0.0315(5) Uani 1 1 d . . .
H22 H 0.8326 0.5969 0.4721 0.038 Uiso 1 1 calc R . .
C21 C 1.0657(3) 0.7195(2) 0.4860(2) 0.0368(5) Uani 1 1 d . . .
H21 H 1.0473 0.7328 0.4044 0.044 Uiso 1 1 calc R . .
C7 C 0.3822(2) 0.2247(2) 0.60333(18) 0.0285(4) Uani 1 1 d . . .
C15 C 0.4713(2) 0.4656(2) 0.74378(18) 0.0309(4) Uani 1 1 d . . .
H15 H 0.5422 0.5656 0.7716 0.037 Uiso 1 1 calc R . .
C12 C 0.1996(3) 0.4421(3) 0.9499(2) 0.0434(6) Uani 1 1 d . . .
H12 H 0.1839 0.5029 1.0124 0.052 Uiso 1 1 calc R . .
C19 C 1.1165(3) 0.6804(2) 0.7223(2) 0.0369(5) Uani 1 1 d . . .
H19 H 1.1381 0.6694 0.8045 0.044 Uiso 1 1 calc R . .
C3 C 0.3096(2) 0.0421(2) 0.22766(18) 0.0281(4) Uani 1 1 d . . .
C4 C 0.3594(3) -0.0697(2) 0.24121(19) 0.0361(5) Uani 1 1 d . . .
H4 H 0.3869 -0.0876 0.3201 0.043 Uiso 1 1 calc R . .
C10 C 0.1158(3) 0.1986(3) 0.8190(2) 0.0387(5) Uani 1 1 d . . .
H10 H 0.0473 0.0978 0.7944 0.046 Uiso 1 1 calc R . .
C13 C 0.3224(3) 0.5014(3) 0.89800(19) 0.0382(5) Uani 1 1 d . . .
H13 H 0.3907 0.6022 0.9253 0.046 Uiso 1 1 calc R . .
C2 C 0.2707(3) 0.0630(2) 0.10662(19) 0.0389(5) Uani 1 1 d . . .
H2 H 0.2361 0.1363 0.0926 0.047 Uiso 1 1 calc R . .
C20 C 1.2381(3) 0.7609(3) 0.6744(2) 0.0425(5) Uani 1 1 d . . .
H20 H 1.3415 0.8036 0.7265 0.051 Uiso 1 1 calc R . .
C5 C 0.3675(3) -0.1543(3) 0.1352(2) 0.0432(6) Uani 1 1 d . . .
H5 H 0.4011 -0.2289 0.1464 0.052 Uiso 1 1 calc R . .
C11 C 0.0953(3) 0.2885(3) 0.9099(2) 0.0444(6) Uani 1 1 d . . .
H11 H 0.012 0.2493 0.9466 0.053 Uiso 1 1 calc R . .
C1 C 0.2845(3) -0.0273(3) 0.0080(2) 0.0485(6) Uani 1 1 d . . .
H1 H 0.2599 -0.0109 -0.0719 0.058 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.7538(19) . ?
S1 C6 1.829(2) . ?
S2 C18 1.756(2) . ?
S2 C17 1.806(2) . ?
C14 C15 1.409(3) . ?
C14 C9 1.417(3) . ?
C14 C13 1.428(3) . ?
C6 C7 1.510(3) . ?
C18 C22 1.386(3) . ?
C18 C19 1.392(3) . ?
C16 C15 1.379(3) . ?
C16 C7 1.426(3) . ?
C16 C17 1.516(3) . ?
C8 C7 1.372(3) . ?
C8 C9 1.423(3) . ?
N2 C21 1.337(3) . ?
N2 C20 1.343(3) . ?
C9 C10 1.412(3) . ?
N1 C5 1.324(3) . ?
N1 C1 1.344(3) . ?
C22 C21 1.384(3) . ?
C12 C13 1.358(3) . ?
C12 C11 1.417(4) . ?
C19 C20 1.374(3) . ?
C3 C4 1.384(3) . ?
C3 C2 1.394(3) . ?
C4 C5 1.385(3) . ?
C10 C11 1.350(3) . ?
C2 C1 1.379(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150240
