Novel High-Performance Liquid-Crystalline Organic Semiconductors for Thin-Film Transistors
Liu, Ping; Wu, Yiliang; Pan, Hualong; Li, Yuning; Gardner, Sandra; Ong, Beng S.; Zhu, Shiping; Chemistry of Materials 21 (2009) 2727–; doi:10.1021/cm900265q

data_4001017
_publ_section_title
;
 Novel High-Performance Liquid-Crystalline Organic Semiconductors for
 Thin-Film Transistors
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2727
_journal_paper_doi               10.1021/cm900265q
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C34 H38 S2'
_chemical_formula_weight         510.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.136(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   64.229(5)
_cell_length_b                   7.6301(5)
_cell_length_c                   5.8399(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2860.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  'parallel focus mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.1459
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.821
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.081
_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     163
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1663P)^2^+2.9997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2861
_refine_ls_wR_factor_ref         0.3278
_reflns_number_gt                1518
_reflns_number_total             2514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm900265q_si_002.cif
_cod_data_source_block           pl8m
_cod_original_cell_volume        2860.0(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001017