Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation.
Zhang, Lei; Fonari, Alexandr; Liu, Yao; Hoyt, Andra-Lisa M; Lee, Hyunbok; Granger, Devin; Parkin, Sean; Russell, Thomas P.; Anthony, John E.; Brédas, Jean-Luc; Coropceanu, Veaceslav; Briseno, Alejandro L.; Journal of the American Chemical Society 136 (2014) 9248–9251; doi:10.1021/ja503643s

data_4121818
_publ_section_title
;
 Bistetracene: an air-stable, high-mobility organic semiconductor with
 extended conjugation.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9248
_journal_page_last               9251
_journal_paper_doi               10.1021/ja503643s
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C54 H58 Si2'
_chemical_formula_sum            'C54 H58 Si2'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_alpha                75.340(14)
_cell_angle_beta                 70.337(13)
_cell_angle_gamma                90.051(14)
_cell_formula_units_Z            1
_cell_length_a                   8.9841(11)
_cell_length_b                   9.7368(16)
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_cell_measurement_reflns_used    6260
_cell_measurement_temperature    90.0(2)
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_cell_volume                     1071.8(3)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
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'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
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_diffrn_ambient_temperature      90.0(2)
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_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0519
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_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.262
_diffrn_reflns_theta_min         3.607
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       lath
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+5.9353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2519
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503643s_si_001.cif
_cod_data_source_block           x13247
_cod_depositor_comments
'Adding full bibliography for 4121817--4121818.cif.'
_cod_original_cell_volume        1071.9(3)
_cod_database_code               4121818
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
_shelx_res_checksum              29929
_shelx_hkl_checksum              4743