Pentasulfurated benzene-cored asterisks: relationship between crystal structure and luminescence properties
Villa, Marco; D’Agostino, Simone; Sabatino, Piera; Noel, Raymond; Busto, José; Roy, Myriam; Gingras, Marc; Ceroni, Paola; New Journal of Chemistry 44 (2020) 3249–3254; doi:10.1039/C9NJ05905A

data_7059241
_publ_section_title
;
 Pentasulfurated benzene-cored asterisks: relationship between crystal
 structure and luminescence properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3249
_journal_page_last               3254
_journal_paper_doi               10.1039/C9NJ05905A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C42 H35 N S5'
_chemical_formula_sum            'C42 H35 N S5'
_chemical_formula_weight         714.076
_chemical_name_systematic        A5CN_RT
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           Expo2014
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 94.154(11)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.931(4)
_cell_length_b                   5.8914(14)
_cell_length_c                   23.919(7)
_cell_measurement_temperature    300
_cell_volume                     1817.4(9)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'PXRD bragg-brentano'
_diffrn_measurement_device_type  'Panalytical X'pert, xcelerator'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1 and K\a2'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    3.163
_exptl_crystal_colour            'off-white powder'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polycrystalline powder'
_pd_meas_2theta_range_max        69.987
_pd_meas_2theta_range_min        5.013
_pd_proc_ls_prof_R_factor        5.13366
_pd_proc_ls_prof_wR_expected     3.62100
_pd_proc_ls_prof_wR_factor       7.21311
_pd_proc_number_of_points        2500
_refine_ls_goodness_of_fit_all   1.99202
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     36
_refine_ls_number_reflns         934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.94034
_refine_ls_R_I_factor            10.33925
_reflns_d_resolution_high        12.897
_reflns_d_resolution_low         1.341
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             934
_cod_data_source_file            c9nj05905a2.cif
_cod_data_source_block           global
_cod_depositor_comments
;Adding full bibliography for 7059238--7059241.cif.

 Adding full bibliography for 7059238--7059241.cif.
;
_cod_database_code               7059241