A Robust, High-Temperature Organic Semiconductor
Kintigh, Jeremy T.; Hodgson, Jennifer L.; Singh, Anup; Pramanik, Chandrani; Larson, Amanda M.; Zhou, Lei; Briggs, Jonathan B.; Noll, Bruce C.; Kheirkhahi, Erfan; Pohl, Karsten; McGruer, Nicol E.; Miller, Glen P.; The Journal of Physical Chemistry C 118 (2014) 26955–; doi:10.1021/jp505011x

data_1518237
_publ_section_title
;
 A Robust, High-Temperature Organic Semiconductor
;
_journal_issue                   46
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              26955
_journal_paper_doi               10.1021/jp505011x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C22 H10 O S3'
_chemical_formula_sum            'C22 H10 O S3'
_chemical_formula_weight         386.48
_chemical_name_common            TTPO
_chemical_name_systematic
;
5,6,7-trithiapentacene-13-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.457(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0844(6)
_cell_length_b                   7.3730(5)
_cell_length_c                   23.5319(15)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      67.1559
_cell_measurement_theta_min      4.8684
_cell_volume                     1576.10(18)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.13.0.0'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    JMOL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART DUO diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13214
_diffrn_reflns_theta_full        67.97
_diffrn_reflns_theta_max         67.97
_diffrn_reflns_theta_min         4.87
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrcik, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.'
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.9073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                2096
_reflns_number_total             2754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp505011x_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1518237.cif.'
_cod_database_code               1518237