Synthesis and Structure of Bull's Horn-Shaped Oligothienoacene with Seven Fused Thiophene Rings
Huiliang Sun; Jianwu Shi; Zilong Zhang; Sheng Zhang; Zhaoli Liang; Shisheng Wan; Yanxiang Cheng; Hua Wang; Journal of Organic Chemistry 78 (2013) 6271–6275; doi:10.1021/jo4002036

data_4028325
_publ_section_title
;
 Synthesis and Structure of Bull's Horn-Shaped Oligothienoacene with Seven
 Fused Thiophene Rings
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6271
_journal_page_last               6275
_journal_paper_doi               10.1021/jo4002036
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C22 H20 S7 Si2'
_chemical_formula_weight         564.98
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.154(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.431(5)
_cell_length_b                   11.786(3)
_cell_length_c                   11.530(3)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.50
_cell_volume                     2581.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16203
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.1572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3943
_reflns_number_total             6295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4002036_si_001.cif
_cod_data_source_block           a
_cod_original_cell_volume        2581.4(11)
_cod_database_code               4028325