Synthesis of 2-Azapyrenes and Their Photophysical and Electrochemical Properties.
Molenda, Ricardo; Boldt, Sebastian; Villinger, Alexander; Ehlers, Peter; Langer, Peter; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c01622

data_4038737
_publ_section_title
;
 Synthesis of 2-Azapyrenes and Their Photophysical and Electrochemical
 Properties.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01622
_journal_year                    2020
_chemical_formula_moiety         'C30 H17 F6 N'
_chemical_formula_sum            'C30 H17 F6 N'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_cell_angle_beta                 105.4150(10)
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_cell_length_b                   4.68420(10)
_cell_length_c                   18.3065(7)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      2.31
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_computing_data_collection       'Bruker Apex V7.51A'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         2.231
_diffrn_source                   'microfocus sealed tube'
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_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7149
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_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.9258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01622_si_003.cif
_cod_data_source_block           is_mcycf3me
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038737
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.889
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_shelx_res_checksum              12383
_shelx_hkl_checksum              50867