Exploring the π-System of the (Aza-)BOIMPY Scaffold: Electron-Rich Pyrrole Moieties Working in Concert with Electron-Depleted Meso-Positions.
Patalag, Lukas J.; Loch, Maximilian; Jones, Peter G.; Werz, Daniel B.; The Journal of organic chemistry 84 (2019) 7804–7814; doi:10.1021/acs.joc.9b00603

data_4034668
_publ_section_title
;
 Exploring the \p-System of the (Aza-)BOIMPY Scaffold: Electron-Rich
 Pyrrole Moieties Working in Concert with Electron-Depleted
 Meso-Positions.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7804
_journal_page_last               7814
_journal_paper_doi               10.1021/acs.joc.9b00603
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C34 H40 N6 O2'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-28 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Siemens XP'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       \w-scan
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.92643
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
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_refine_ls_number_reflns         6075
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_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0360
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.3882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            jo9b00603_si_002.cif
_cod_data_source_block           poteli
_cod_original_cell_volume        1455.67(7)
_cod_database_code               4034668