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_7220668
_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_compound_source        'Local laboratory'
_chemical_formula_moiety         'C50 H49 N O2 '
_chemical_formula_sum            'C50 H49 N O2'
_chemical_formula_weight         695.947
_chemical_melting_point          439
_chemical_name_systematic
'3,6-Bis(2,2-diphenylethenyl)-9-(2-ethylhexyl)-2,7-dimethoxycarbazole '
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3265(2)
_cell_length_b                   18.2018(2)
_cell_length_c                   26.5776(3)
_cell_measurement_reflns_used    90364
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.9
_cell_volume                     7898.11(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.03023
_diffrn_orient_matrix_UB_12      -0.05239
_diffrn_orient_matrix_UB_13      0.00963
_diffrn_orient_matrix_UB_21      -0.03038
_diffrn_orient_matrix_UB_22      0.02463
_diffrn_orient_matrix_UB_23      0.03858
_diffrn_orient_matrix_UB_31      -0.02525
_diffrn_orient_matrix_UB_32      0.00977
_diffrn_orient_matrix_UB_33      -0.02612
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17669
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2976
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/THF'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_gt    1.163
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.10000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.163
_refine_ls_wR_factor_gt          0.155
_refine_ls_wR_factor_ref         0.155
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         2.35
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                5715
_reflns_number_total             9913
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            c5ra09161f2.cif
_cod_data_source_block           AB7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom, diff' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        7898.1(2)
_cod_original_sg_symbol_H-M      'P b c a       '
_cod_original_formula_sum        'C50 H49 N O2 '
_cod_database_code               7220668