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_4519395
_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'
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_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
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_diffrn_source                   'I\mS  micro-focus sealed tube'
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless-yellow
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.9663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             8097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c06664_si_003.cif
_cod_data_source_block           cu_ju_rm2_kotora_sq
_cod_database_code               4519395
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              10750
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