6,6′-Diaryl-substituted biazulene diimides for solution-processable high-performance n-type organic semiconductors
Xin, Hanshen; Li, Jing; Ge, Congwu; Yang, Xiaodi; Xue, Tianrui; Gao, Xike; Materials Chemistry Frontiers 2 (2018) 975–; doi:10.1039/C8QM00047F

data_1554196
_publ_section_title
;
 6,6&#x2032;-Diaryl-substituted biazulene diimides for
 solution-processable high-performance n-type organic semiconductors
;
_journal_issue                   5
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              975
_journal_paper_doi               10.1039/C8QM00047F
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C52 H52 N2 O4'
_chemical_formula_sum            'C52 H52 N2 O4'
_chemical_formula_weight         768.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.227(3)
_cell_angle_beta                 97.302(3)
_cell_angle_gamma                103.143(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3247(7)
_cell_length_b                   16.6349(9)
_cell_length_c                   19.0232(8)
_cell_measurement_reflns_used    8617
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.39
_cell_measurement_theta_min      3.44
_cell_volume                     4057.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.951
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_point_group_measured_fraction_max 0.951
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_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_min         2.351
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             13185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qm00047f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 H102 N4 O8'
_cod_original_formula_weight         1535.90
_cod_original_formula_moiety         'C52 H50 N2 O4, C52 H52 N2 O4'
_cod_original_formula_units_Z            2
_cod_database_code               1554196
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_shelx_res_checksum              57649
_shelx_hkl_checksum              86777