5,5',5''-Triphenyl-2,2',2''-[2,4,6-trimethylbenzene-1,3,5-triyltris(methylidenesulfanediyl)]tris(1,3,4-oxadiazole)
Wang, Wei; Gao, Yan; Ji, Ming; Yao, Hong-guo; Qiu, Hong; Acta Crystallographica Section E 66 (2010) o2835–; doi:10.1107/S1600536810040730

data_2227362
_publ_section_title
;
 5,5',5''-Triphenyl-2,2',2''-[2,4,6-trimethylbenzene-1,3,5-triyltris(methylidenesulfanediyl)]tris(1,3,4-oxadiazole)
;
_journal_coeditor_code           CV2772
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2835
_journal_paper_doi               10.1107/S1600536810040730
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C36 H30 N6 O3 S3'
_chemical_formula_moiety         'C36 H30 N6 O3 S3'
_chemical_formula_sum            'C36 H30 N6 O3 S3'
_chemical_formula_weight         690.84
_chemical_name_common
;
1,3,5-Tris(5-phenyl-1,3,4-oxadiazol-2-ylsulfanylmethyl)-2,4,6-trimethylbenzene
;
_chemical_name_systematic
;
5,5',5''-Triphenyl-2,2',2''-[2,4,6-trimethylbenzene-1,3,5-
triyltris(methylidenesulfanediyl)]tris(1,3,4-oxadiazole)
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.870(4)
_cell_length_b                   9.1305(18)
_cell_length_c                   18.557(4)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.855
_cell_measurement_theta_min      2.144
_cell_volume                     3219.6(13)
_computing_cell_refinement       'Crystalclear (Rigaku/MSC, 1999)'
_computing_data_collection       'Crystalclear (Rigaku/MSC, 1999)'
_computing_data_reduction        'Crystalclear (Rigaku/MSC, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23119
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku/MSC, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.366
_refine_ls_extinction_coef       0.0130(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.7757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                4490
_reflns_number_total             5664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2772.cif
_cod_data_source_block           I
_cod_original_cell_volume        3219.6(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227362
_cod_database_fobs_code          2227362