#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051466.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_7051466
_publ_section_title
;
Crystal Structures of Amino substituted dicyanoquinodimethanes with Potential
Nonlinear Optical Applications
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              841
_journal_page_last               844
_journal_paper_doi               10.1039/a903793d
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C15 H14 N4'
_chemical_formula_weight         250.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.803(1)
_cell_length_b                   9.474(1)
_cell_length_c                   17.819(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1317.3(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.262
_cod_database_code               7051466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
N1 N 0.7634(3) 0.97536(16) 0.13200(9) 0.0295(4) Uani 1 1 d . . .
N2 N 0.7690(3) 1.11648(18) 0.03431(10) 0.0381(5) Uani 1 1 d . . .
H3N H 0.772(3) 1.145(2) -0.0156(13) 0.042(7) Uiso 1 1 d . . .
N3 N 0.7693(3) 0.26923(19) -0.10296(10) 0.0450(5) Uani 1 1 d . . .
N4 N 0.9043(3) 0.5540(2) -0.28842(11) 0.0489(6) Uani 1 1 d . . .
C1 C 0.8477(3) 0.8751(2) 0.18395(12) 0.0345(5) Uani 1 1 d . . .
H11B H 0.957(3) 0.833(3) 0.1598(13) 0.045(7) Uiso 1 1 d . . .
H11A H 0.769(3) 0.799(2) 0.1967(12) 0.043(6) Uiso 1 1 d . . .
C2 C 0.8911(4) 0.9668(2) 0.25278(14) 0.0386(6) Uani 1 1 d . . .
H21A H 0.996(4) 0.940(3) 0.2780(14) 0.056(8) Uiso 1 1 d . . .
H21B H 0.800(3) 0.958(2) 0.2934(14) 0.045(7) Uiso 1 1 d . . .
C3 C 0.8945(3) 1.1189(2) 0.22292(12) 0.0330(5) Uani 1 1 d . . .
H31A H 0.876(3) 1.192(3) 0.2634(13) 0.049(7) Uiso 1 1 d . . .
H31B H 1.008(3) 1.141(2) 0.1963(13) 0.037(6) Uiso 1 1 d . . .
C4 C 0.7502(3) 1.1196(2) 0.16556(11) 0.0305(4) Uani 1 1 d . . .
H41 H 0.641(3) 1.128(2) 0.1931(11) 0.025(5) Uiso 1 1 d . . .
C5 C 0.7607(4) 1.2176(2) 0.09696(13) 0.0415(6) Uani 1 1 d . . .
H51A H 0.648(4) 1.279(3) 0.0929(15) 0.061(8) Uiso 1 1 d . . .
H51B H 0.866(4) 1.277(3) 0.0957(14) 0.052(7) Uiso 1 1 d . . .
C6 C 0.7792(3) 0.9832(2) 0.05756(11) 0.0300(5) Uani 1 1 d . . .
C7 C 0.7999(3) 0.8651(2) 0.00653(11) 0.0278(4) Uani 1 1 d . . .
C8 C 0.8514(3) 0.8877(2) -0.06834(11) 0.0295(5) Uani 1 1 d . . .
H81 H 0.884(3) 0.986(2) -0.0850(12) 0.042(6) Uiso 1 1 d . . .
C9 C 0.8640(3) 0.7771(2) -0.11814(11) 0.0292(5) Uani 1 1 d . . .
H91 H 0.902(3) 0.794(2) -0.1695(11) 0.026(5) Uiso 1 1 d . . .
C10 C 0.8229(2) 0.6369(2) -0.09635(12) 0.0262(4) Uani 1 1 d . . .
C11 C 0.7743(3) 0.6156(2) -0.02108(11) 0.0306(5) Uani 1 1 d . . .
H111 H 0.750(3) 0.520(2) -0.0051(11) 0.024(5) Uiso 1 1 d . . .
C12 C 0.7628(3) 0.7264(2) 0.02919(11) 0.0307(5) Uani 1 1 d . . .
H121 H 0.729(3) 0.706(2) 0.0838(13) 0.036(6) Uiso 1 1 d . . .
C13 C 0.8291(3) 0.5212(2) -0.14941(11) 0.0295(5) Uani 1 1 d . . .
C14 C 0.7974(3) 0.3820(2) -0.12451(11) 0.0329(5) Uani 1 1 d . . .
C15 C 0.8702(3) 0.5399(2) -0.22556(12) 0.0337(5) Uani 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 C6 1.334(2) . ?
N1 C1 1.480(3) . ?
N1 C4 1.495(2) . ?
N2 C6 1.331(3) . ?
N2 C5 1.472(3) . ?
N2 H3N 0.93(2) . ?
N3 C14 1.156(3) . ?
N4 C15 1.159(3) . ?
C1 C2 1.541(3) . ?
C1 H11B 1.03(3) . ?
C1 H11A 0.97(2) . ?
C2 C3 1.536(3) . ?
C2 H21A 0.97(3) . ?
C2 H21B 1.02(2) . ?
C3 C4 1.521(3) . ?
C3 H31A 1.01(2) . ?
C3 H31B 1.03(2) . ?
C4 C5 1.537(3) . ?
C4 H41 0.99(2) . ?
C5 H51A 1.06(3) . ?
C5 H51B 1.00(3) . ?
C6 C7 1.451(3) . ?
C7 C12 1.405(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.377(3) . ?
C8 H81 1.01(2) . ?
C9 C10 1.421(3) . ?
C9 H91 0.98(2) . ?
C10 C11 1.408(3) . ?
C10 C13 1.448(3) . ?
C11 C12 1.383(3) . ?
C11 H111 0.97(2) . ?
C12 H121 1.03(2) . ?
C13 C15 1.405(3) . ?
C13 C14 1.413(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189730
