Solution-Processible Organic Semiconductors Based on Selenophene-Containing Heteroarenes, 2,7-Dialkyl[1]benzoselenopheno[3,2-b][1]benzoselenophenes (Cn-BSBSs): Syntheses, Properties, Molecular Arrangements, and Field-Effect Transistor Characteristics
Izawa, Takafumi; Miyazaki, Eigo; Takimiya, Kazuo; Chemistry of Materials 21 (2009) 903–; doi:10.1021/cm8030126

data_4000983
_publ_section_title
;
 Solution-Processible Organic Semiconductors Based on
 Selenophene-Containing Heteroarenes,
 2,7-Dialkyl[1]benzoselenopheno[3,2-b][1]benzoselenophenes (Cn-BSBSs):
 Syntheses, Properties, Molecular Arrangements, and Field-Effect
 Transistor Characteristics
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              903
_journal_paper_doi               10.1021/cm8030126
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C38 H56 Se2'
_chemical_formula_sum            'C38 H56 Se2'
_chemical_formula_weight         670.75
_chemical_name_common            C12-BSBS
_chemical_name_systematic
; 
C12-BSBS
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                90.000(2)
_cell_angle_beta                 94.500(3)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   74.517(12)
_cell_length_b                   4.4014(7)
_cell_length_c                   10.6926(19)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3496.1(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       95
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3546
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         8795
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                2036
_reflns_number_total             3546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8030126_si_001.cif
_cod_data_source_block           C12-BSBS
_cod_database_code               4000983