Halogenated Symmetrical Tetraazapentacenes: Synthesis, Structures, and Properties.
Engelhart, Jens U.; Paulus, Fabian; Schaffroth, Manuel; Vasilenko, Vladislav; Tverskoy, Olena; Rominger, Frank; Bunz, Uwe H. F.; The Journal of organic chemistry 81 (2016) 1198–1205; doi:10.1021/acs.joc.5b02731

data_4031818
_publ_section_title
;
 Halogenated Symmetrical Tetraazapentacenes: Synthesis, Structures, and
 Properties.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1198
_journal_page_last               1205
_journal_paper_doi               10.1021/acs.joc.5b02731
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C40 H46 Br4 N4 O0.5 Si2'
_chemical_formula_weight         966.63
_chemical_name_common            '1b in manuscript'
_chemical_name_systematic
; 
 ? 
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 103.750(7)
_cell_angle_gamma                102.897(6)
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_cell_length_b                   12.582(4)
_cell_length_c                   17.968(5)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.22
_cell_volume                     2168.4(11)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            green
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0590
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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^)+(0.0307P)^2^+0.0449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6218
_reflns_number_total             8850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b02731_si_001.cif
_cod_data_source_block           je26
_cod_depositor_comments
'Adding full bibliography for 4031817--4031822.cif.'
_cod_original_formula_sum        'C40 H46 Br4 N4 O0.50 Si2'
_cod_database_code               4031818
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_shelx_res_checksum              59552
_shelx_hkl_checksum              83380