Benzophenanthrothiophenes: Syntheses, Crystal Structures, and Properties.
Venkateswarlu, Samala; Prakoso, Suhendro Purbo; Kumar, Sushil; Kuo, Ming-Yu; Tao, Yu-Tai; The Journal of organic chemistry 84 (2019) 10990–10998; doi:10.1021/acs.joc.9b01581

data_4033837
_publ_section_title
;
 Benzophenanthrothiophenes: Syntheses, Crystal Structures, and Properties.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10990
_journal_page_last               10998
_journal_paper_doi               10.1021/acs.joc.9b01581
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C36 H16 F4 S'
_chemical_formula_sum            'C36 H16 F4 S'
_chemical_formula_weight         556.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.717(3)
_cell_angle_beta                 97.068(3)
_cell_angle_gamma                98.978(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9822(7)
_cell_length_b                   11.8140(9)
_cell_length_c                   13.1933(15)
_cell_measurement_reflns_used    6265
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.706
_cell_measurement_theta_min      2.228
_cell_volume                     1213.0(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25052
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+1.0249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                3251
_reflns_number_total             4279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b01581_si_006.cif
_cod_data_source_block           d20562a
_cod_database_code               4033837