(<i>E</i>,<i>E</i>)-1-[2-(4-Nitrophenyl)ethenyl]-4-[2-(2,4,6-trimethoxyphenyl)ethenyl]benzene
Vande Velde, Christophe M. L.; De Borger, Roeland; Blockhuys, Frank; Acta Crystallographica Section E 61 (2005) o4289–o4291; doi:10.1107/S1600536805038419

data_2207444
_publ_section_title
(<i>E</i>,<i>E</i>)-1-[2-(4-Nitrophenyl)ethenyl]-4-[2-(2,4,6-trimethoxyphenyl)ethenyl]benzene
_journal_coeditor_code           BH6051
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4289
_journal_page_last               o4291
_journal_paper_doi               10.1107/S1600536805038419
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C25 H23 N O5'
_chemical_formula_moiety         'C25 H23 N O5'
_chemical_formula_sum            'C25 H23 N O5'
_chemical_formula_weight         417.44
_chemical_melting_point          451
_chemical_name_systematic
;
(E,E)-4-(4-Nitrophenylethenyl)-1-(2,4,6-trimethoxyphenylethenyl)benzene
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.96(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.785(5)
_cell_length_b                   10.357(2)
_cell_length_c                   13.5020(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      7.51
_cell_volume                     2122.3(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'DREAR (Blessing, 1987)'
_computing_molecular_graphics
;
MERCURY (Bruno <i>et al.</i>,  2002) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material
'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4890
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2320
_reflns_number_total             3880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6051.cif
_cod_data_source_block           I
_cod_original_cell_volume        2122.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207444
_cod_database_fobs_code          2207444