#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062241.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_4062241
loop_
_publ_author_name
'Iravani, Effat'
'Neumüller, Bernhard'
_publ_section_title
;
 Trimerization of Phenylacetonitrile. InMe₃ as a Base for C-H Acidic Nitriles
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4129
_journal_page_last               4135
_journal_paper_doi               10.1021/om0303956
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C14 H11 N'
_chemical_formula_weight         193.24
_chemical_name_common            Ph₂C(H)CN
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.28(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.720(2)
_cell_length_b                   6.297(1)
_cell_length_c                   16.385(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1056.1(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.215
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.54268(12) -0.0028(2) 0.19340(7) 0.0533(3) Uani 1 1 d . . .
C1 C 0.58688(12) -0.1668(2) 0.18917(7) 0.0416(3) Uani 1 1 d . . .
C2 C 0.64813(12) -0.3741(2) 0.18557(7) 0.0381(3) Uani 1 1 d . . .
H21 H 0.5870(14) -0.483(2) 0.1951(8) 0.046(4) Uiso 1 1 d . . .
C3 C 0.77619(12) -0.38881(19) 0.25762(7) 0.0388(3) Uani 1 1 d . . .
C31 C 0.86413(13) -0.2209(2) 0.27657(8) 0.0479(3) Uani 1 1 d . . .
H311 H 0.8430(15) -0.091(2) 0.2426(10) 0.062(4) Uiso 1 1 d . . .
C32 C 0.97992(14) -0.2379(3) 0.34220(9) 0.0560(4) Uani 1 1 d . . .
H321 H 1.0409(17) -0.115(3) 0.3558(10) 0.071(5) Uiso 1 1 d . . .
C33 C 1.00809(15) -0.4222(3) 0.38945(9) 0.0572(4) Uani 1 1 d . . .
H331 H 1.0872(18) -0.433(2) 0.4371(11) 0.073(5) Uiso 1 1 d . . .
C34 C 0.92266(15) -0.5919(3) 0.37033(9) 0.0558(4) Uani 1 1 d . . .
H341 H 0.9435(17) -0.726(3) 0.4051(10) 0.077(5) Uiso 1 1 d . . .
C35 C 0.80690(14) -0.5749(2) 0.30463(8) 0.0473(3) Uani 1 1 d . . .
H351 H 0.7443(15) -0.693(2) 0.2916(9) 0.059(4) Uiso 1 1 d . . .
C4 C 0.66633(11) -0.41414(18) 0.09790(7) 0.0360(3) Uani 1 1 d . . .
C41 C 0.70033(14) -0.2530(2) 0.05122(8) 0.0478(3) Uani 1 1 d . . .
H411 H 0.7102(15) -0.104(3) 0.0753(9) 0.067(5) Uiso 1 1 d . . .
C42 C 0.71910(15) -0.2946(2) -0.02712(8) 0.0532(4) Uani 1 1 d . . .
H421 H 0.7400(15) -0.177(3) -0.0617(10) 0.067(4) Uiso 1 1 d . . .
C43 C 0.70377(14) -0.4981(2) -0.05972(8) 0.0485(3) Uani 1 1 d . . .
H431 H 0.7179(14) -0.529(2) -0.1147(10) 0.059(4) Uiso 1 1 d . . .
C44 C 0.66973(13) -0.6596(2) -0.01359(8) 0.0472(3) Uani 1 1 d . . .
H441 H 0.6547(14) -0.806(3) -0.0393(9) 0.060(4) Uiso 1 1 d . . .
C45 C 0.65053(12) -0.6184(2) 0.06470(8) 0.0423(3) Uani 1 1 d . . .
H451 H 0.6240(14) -0.730(2) 0.0985(9) 0.055(4) Uiso 1 1 d . . .
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
N1 C1 1.1468(17) . ?
C1 C2 1.4707(18) . ?
C2 C3 1.5246(17) . ?
C2 C4 1.5269(16) . ?
C3 C35 1.3871(18) . ?
C3 C31 1.3888(18) . ?
C31 C32 1.384(2) . ?
C32 C33 1.378(2) . ?
C33 C34 1.382(2) . ?
C34 C35 1.384(2) . ?
C4 C41 1.3831(17) . ?
C4 C45 1.3873(17) . ?
C41 C42 1.3821(18) . ?
C42 C43 1.379(2) . ?
C43 C44 1.379(2) . ?
C44 C45 1.3827(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6576
