Thiophene-fused bowl-shaped polycyclic aromatics with a dibenzo[a,g]corannulene core for organic field-effect transistors
Ru-Qiang Lu; Yi-Nyu Zhou; Xiao-Yun Yan; Ke Shi; Yu-Qing Zheng; Ming Luo; Xin-Chang Wang; Jian Pei; Haiping Xia; Laura Zoppi; Kim K. Baldridge; Jay S. Siegel; Xiao-Yu Cao; Chem.Commun. 51 (2015) 1681–; doi:10.1039/C4cc08451A

data_7116416
_publ_section_title
;
 Thiophene-fused bowl-shaped polycyclic aromatics with a
 dibenzo[a,g]corannulene core for organic field-effect transistors
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              1681
_journal_paper_doi               10.1039/C4cc08451A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C H Cl S'
_chemical_formula_weight         80.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-25 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                75.9530(10)
_cell_angle_beta                 72.973(2)
_cell_angle_gamma                75.614(2)
_cell_formula_units_Z            57
_cell_length_a                   11.7098(8)
_cell_length_b                   12.2432(8)
_cell_length_c                   19.7420(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2576.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.703
_exptl_crystal_density_diffrn    2.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.794
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1888P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3002
_refine_ls_wR_factor_ref         0.3612
_reflns_number_gt                4166
_reflns_number_total             9064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08451a2.cif
_cod_data_source_block           global
_cod_database_code               7116416