Naphthotetrathiophene-Based Helicene-Like Molecules: Synthesis and Photophysical Properties.
Zhao, Xueqian; Zhang, Lipeng; Song, Jinsheng; Kan, Yuhe; Wang, Hua; The Journal of organic chemistry 81 (2016) 4856–4860; doi:10.1021/acs.joc.6b00502

data_4036782
_publ_section_title
;
 Naphthotetrathiophene-Based Helicene-Like Molecules: Synthesis and
 Photophysical Properties.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4856
_journal_page_last               4860
_journal_paper_doi               10.1021/acs.joc.6b00502
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C27 H31 Br S4 Si3'
_chemical_formula_weight         647.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.218(15)
_cell_length_b                   19.59(2)
_cell_length_c                   14.050(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3187(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1225
_diffrn_reflns_av_sigmaI/netI    0.1541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.8112
_exptl_absorpt_correction_T_min  0.5830
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                2440
_reflns_number_total             5597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b00502_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        3187(7)
_cod_database_code               4036782