Borylation and rearrangement reactions of azasilaanthracenes to afford B,N-doped nanographenes.
Zender, Elena; Valverde, Danillo; Neubaur, Robert; Karger, Sebastian; Virovets, Alexander; Bolte, Michael; Lerner, Hans-Wolfram; Olivier, Yoann; Wagner, Matthias; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9294–9300; doi:10.1039/d4dt01166j

data_7715978
_publ_section_title
;
 Borylation and rearrangement reactions of azasilaanthracenes to afford
 B,N-doped nanographenes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9294
_journal_page_last               9300
_journal_paper_doi               10.1039/d4dt01166j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H25 B2 N3, 0.5(C6 H6)'
_chemical_formula_sum            'C45 H28 B2 N3'
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;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
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'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
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'DESY Petra3 P24 beamline, Huber diffractometer, Lambda 7.5M CdTe'
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_diffrn_source                   'DESY Petra3 P24 beamline'
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;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.250
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_refine_diff_density_min         -0.688
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         22259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0879P)^2^+0.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19883
_reflns_number_total             22259
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7715973--7715981.cif.'
_cod_database_code               7715978
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.989
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_shelx_res_checksum              33252