Structure–property relationship of isomeric diphenylethenyl-disubstituted dimethoxycarbazoles
Bucinskas, Audrius; Bagdziunas, Gintautas; Tomkeviciene, Ausra; Volynyuk, Dmytro; Kostiv, Nataliya; Gudeika, Dalius; Jankauskas, Vygintas; Rutkis, Martins; Grazulevicius, Juozas V.; RSC Adv. 5 (2015) 49577–; doi:10.1039/C5RA09161F

data_7220669
_publ_section_title
;
 Structure--property relationship of isomeric
 diphenylethenyl-disubstituted dimethoxycarbazoles
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              49577
_journal_paper_doi               10.1039/C5RA09161F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '2(C50 H49 N O2), C H4 O '
_chemical_formula_sum            'C101 H102 N2 O5'
_chemical_formula_weight         1423.85
_chemical_melting_point          417
_chemical_name_systematic
'2,7-Bis(2,2-diphenylethenyl)-9-(2-ethylhexyl)-3,6-dimethoxycarbazole '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0202(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8163(5)
_cell_length_b                   7.6277(2)
_cell_length_c                   26.4292(5)
_cell_measurement_reflns_used    2307
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      0.9
_cell_volume                     4195.78(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14982
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      1.118
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1524
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/THF'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+3.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2709
_reflns_d_resolution_high        0.7692
_reflns_number_gt                5135
_reflns_number_total             9437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09161f2.cif
_cod_data_source_block           AB9
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7220669
_shelx_title                     ' Compound AB 9'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            215.80
_shelx_f_squared_multiplier      1.000