Molecular and crystal structure, optical properties and DFT studies of 1,4-dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene
Bogdanov, Georgii; Oskolkov, Evgenii; Bustos, Jenna; Glebov, Viktor; Tillotson, John P.; Timofeeva, Tatiana V.; Acta Crystallographica Section E 76 (2020) 940–943; doi:10.1107/S205698902000674X

data_2243409
_publ_section_title
;
 Molecular and crystal structure, optical properties and DFT studies of
 1,4-dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene
;
_journal_coeditor_code           YK2130
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              940
_journal_page_last               943
_journal_paper_doi               10.1107/S205698902000674X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C24 H20 N2 O6'
_chemical_formula_moiety         'C24 H20 N2 O6'
_chemical_formula_sum            'C24 H20 N2 O6'
_chemical_formula_weight         432.42
_chemical_name_systematic
;
1,4-Dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.394(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9074(10)
_cell_length_b                   12.4794(16)
_cell_length_c                   10.6248(14)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      2.55
_cell_volume                     1024.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b),
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_solution
;
<i>SHELXT2017/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32090
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.651
_diffrn_reflns_theta_min         2.553
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2542
_reflns_number_total             3460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2130sup1.cif
_cod_data_source_block           I
_cod_database_code               2243409
_cod_database_fobs_code          2243409
_shelx_hkl_checksum              42774
_shelx_res_checksum              32582