Indacenodibenzothiophenes: synthesis, optoelectronic properties and materials applications of molecules with strong antiaromatic character
Marshall, Jonathan L.; Uchida, Kazuyuki; Frederickson, Conerd K.; Schütt, Christian; Zeidell, Andrew M.; Goetz, Katelyn P.; Finn, Tristan W.; Jarolimek, Karol; Zakharov, Lev N.; Risko, Chad; Herges, Rainer; Jurchescu, Oana D.; Haley, Michael M.; Chem. Sci. 7 (2016) 5547–; doi:10.1039/C6SC00950F

data_1543324
_publ_section_title
;
 Indacenodibenzothiophenes: synthesis, optoelectronic properties and
 materials applications of molecules with strong antiaromatic character
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5547
_journal_paper_doi               10.1039/C6SC00950F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C36 H10 F10 S2'
_chemical_formula_weight         696.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_reflns_used    4574
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_cell_measurement_theta_min      3.68
_cell_volume                     2805.35(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0410
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_min         3.682
_diffrn_source                   'Incoatec I\mS'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2481
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_refine_ls_R_factor_all          0.0480
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2009
_reflns_number_total             2481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00950f2.cif
_cod_data_source_block           cu_mh165_0m
_cod_depositor_comments
'Adding full bibliography for 1543324--1543327.cif.'
_cod_database_code               1543324
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.950
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_shelx_hkl_checksum              70466