Asymmetrically substituted distyrylbenzenes and their polar crystal structures
Collas, Alain; Borger, Roeland De; Amanova, Tatyana; Vande Velde, Christophe M. L.; Baeke, Jan K.; Dommisse, Roger; Alsenoy, Christian Van; Blockhuys, Frank; New Journal of Chemistry 35 (2011) 649–; doi:10.1039/c0nj00732c

data_7052585
_publ_section_title
;
 Asymmetrically substituted distyrylbenzenes and their polar crystal
 structures
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              649
_journal_paper_doi               10.1039/c0nj00732c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C26 H23 N O3'
_chemical_formula_sum            'C26 H23 N O3'
_chemical_formula_weight         397.45
_chemical_name_common
;(E,E)-1-(2-(4-cyanophenyl)ethenyl)-4-(2-(2,4,6-
trimethoxyphenyl)ethenyl)benzene
;
_chemical_name_systematic
;
(E,E)-1-[2-(4-cyanophenyl)ethenyl]-4-[2-(2,4,6-trimethoxyphenyl)ethenyl]benzene
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.350(10)
_cell_angle_beta                 82.49(3)
_cell_angle_gamma                70.76(3)
_cell_formula_units_Z            4
_cell_length_a                   10.203(3)
_cell_length_b                   12.411(2)
_cell_length_c                   18.442(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.65
_cell_measurement_theta_min      5.55
_cell_volume                     2120.9(8)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
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_refine_diff_density_max         0.285
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                3791
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_reflns_threshold_expression     >2/s(I)
_cod_data_source_file            C0NJ00732C.TXT
_cod_data_source_block           shelxl
_cod_original_cell_volume        2120.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052585