Computational, Mechanistic, and Experimental Insights into Regioselective Catalytic C-C Bond Activation in Linear 1-Aza-[3]triphenylene.
Ulč, Jan; Asanuma, Yuya; Moss, Robert; Manca, Gabriele; Císařová, Ivana; Kotora, Martin; ACS omega 7 (2022) 8665–8674; doi:10.1021/acsomega.1c06664

data_4519394
_publ_section_title
;
 Computational, Mechanistic, and Experimental Insights into Regioselective
 Catalytic C-C Bond Activation in Linear 1-Aza-[3]triphenylene.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              8665
_journal_page_last               8674
_journal_paper_doi               10.1021/acsomega.1c06664
_journal_volume                  7
_journal_year                    2022
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C59 H38 N, B F4, C H2 Cl2'
_chemical_formula_sum            'C60 H40 B Cl2 F4 N'
_chemical_formula_weight         932.64
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
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_cell_measurement_theta_min      2.6949
_cell_volume                     4619.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
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_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_number            60060
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.147
_diffrn_reflns_theta_min         2.695
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
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_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.748
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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         9061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0448P)^2^+3.4659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8875
_reflns_number_total             9061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c06664_si_004.cif
_cod_data_source_block           cu_ju_834_p_b_kotora
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4519394
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              73139
_shelx_hkl_checksum              21337