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_7052582
_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         'C25 H23 N O5'
_chemical_formula_sum            'C25 H23 N O5'
_chemical_formula_weight         417.44
_chemical_melting_point          453
_chemical_name_common
;E,E-1-(2-(4-nitrophenyl)ethenyl)-4-(2-(3,4,5-
trimethoxyphenyl)ethenyl)benzene
;
_chemical_name_systematic
;
E,E-1-[2-(4-nitrophenyl)ethenyl]-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.856(2)
_cell_length_b                   7.767(2)
_cell_length_c                   17.596(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      7.48
_cell_volume                     1067.9(5)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\t 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4025
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0621P)^2^+0.0771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                1178
_reflns_number_total             2105
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0NJ00732C.TXT
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7052582