BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction.
Scholz, Alexander Stefan; Massoth, Julian; Bursch, Markus; Mewes, Jan; Hetzke, Thilo; Wolf, Bernd; Bolte, Michael; Lerner, Hans-Wolfram; Grimme, Stefan; Wagner, Matthias; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03118

data_4135073
_publ_section_title
;
 BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and
 One-Electron Reduction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03118
_journal_year                    2020
_chemical_formula_moiety         'C19 H15 Br2 N'
_chemical_formula_sum            'C19 H15 Br2 N'
_chemical_formula_weight         417.14
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                95.305(11)
_cell_angle_beta                 101.490(10)
_cell_angle_gamma                103.923(10)
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_cell_length_b                   9.6174(12)
_cell_length_c                   11.9767(16)
_cell_measurement_reflns_used    7348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      3.42
_cell_volume                     811.88(19)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
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_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         1.101
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_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         7348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0822
_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^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1689
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_reflns_number_gt                5418
_reflns_number_total             7348
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           wa2784
_cod_original_cell_volume        811.88(18)
_cod_database_code               4135073
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.502
_shelx_res_checksum              34550
_shelx_hkl_checksum              42551