Quaterthiophenes with Terminal Indeno[1,2-b]thiophene Units asp-Type Organic Semiconductors
Pouchain, Laurent; Alévêque, Olivier; Nicolas, Yohann; Oger, Agathe; Le Régent, Charles-Henri; Allain, Magali; Blanchard, Philippe; Roncali, Jean; The Journal of Organic Chemistry 74 (2009) 1054–1064; doi:10.1021/jo802028n

data_4028926
_publ_section_title
;
 Quaterthiophenes with Terminal Indeno[1,2-b]thiophene Units asp-Type
 Organic Semiconductors
;
_journal_issue                   3
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              1054
_journal_page_last               1064
_journal_paper_doi               10.1021/jo802028n
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C61 H48 S4'
_chemical_formula_sum            'C61 H48 S4'
_chemical_formula_weight         909.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-11-10T17:56:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.43(1)
_cell_angle_beta                 103.31(1)
_cell_angle_gamma                101.65(1)
_cell_formula_units_Z            2
_cell_length_a                   10.941(1)
_cell_length_b                   12.209(1)
_cell_length_c                   19.061(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.75
_cell_volume                     2419.9(4)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1f (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.2 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34513
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.345
_refine_ls_extinction_coef       0.0106(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                5131
_reflns_number_total             8891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802028nsup1.cif
_cod_data_source_block           pbch17
_cod_database_code               4028926