Crystal structure of 7,15-bis(4-<i>tert</i>-butylphenyl)-1,9-dimethylheptazethrene
Kamata, Sho; Sato, Sota; Wu, Jishan; Isobe, Hiroyuki; Acta Crystallographica Section E 73 (2017) 99–102; doi:10.1107/S2056989016020247

data_2241996
_publ_section_title
;
 Crystal structure of
 7,15-bis(4-<i>tert</i>-butylphenyl)-1,9-dimethylheptazethrene
;
_journal_coeditor_code           IS5468
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              99
_journal_page_last               102
_journal_paper_doi               10.1107/S2056989016020247
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C50 H44'
_chemical_formula_moiety         'C50 H44'
_chemical_formula_sum            'C50 H44'
_chemical_formula_weight         644.90
_chemical_name_systematic
;
7,15-Bis(4-<i>tert</i>-butylphenyl)-1,9-dimethylheptazethrene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.874(2)
_cell_angle_beta                 95.080(2)
_cell_angle_gamma                115.249(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7644(2)
_cell_length_b                   9.2002(3)
_cell_length_c                   13.1212(3)
_cell_measurement_reflns_used    15939
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.58
_cell_volume                     894.47(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2016) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016),
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016  (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22866
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                2930
_reflns_number_total             3256
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5468sup1.cif
_cod_data_source_block           I
_cod_database_code               2241996
_shelx_hkl_checksum              53052
_shelx_res_checksum              16044
_cod_database_fobs_code 2241996