Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.
Uematsu, K.; Noguchi, K.; Nakano, K.; Physical chemistry chemical physics : PCCP 20 (2018) 3286–3295; doi:10.1039/c7cp06342c

data_7229592
_publ_section_title
;
 Synthesis and properties of [7]helicene and [7]helicene-like compounds
 with a cyclopenta[1,2-b:4,3-b']dithiophene or
 dithieno[2,3-b:3',2'-d]heterole skeleton.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3286
_journal_page_last               3295
_journal_paper_doi               10.1039/c7cp06342c
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C45 H38 S2'
_chemical_formula_sum            'C45 H38 S2'
_chemical_formula_weight         642.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.7690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8514(4)
_cell_length_b                   12.0435(2)
_cell_length_c                   13.7823(3)
_cell_measurement_reflns_used    26203
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.56
_cell_volume                     3415.84(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29606
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.253
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+1.9835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2836
_reflns_number_total             3113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp06342c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7229592--7229594.cif.'
_cod_original_cell_volume        3415.83(11)
_cod_database_code               7229592
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.791
_shelxl_version_number           2014-3
_shelx_res_checksum              47906