Aza-aromatic polycycles based on triphenylene and acridine or acridone: synthesis and properties
Bouarfa, Salima; Jéhan, Philippe; Erb, William; Mongin, Olivier; Porée, François-Hugues; Roisnel, Thierry; Bentabed-Ababsa, Ghenia; Le Yondre, Nicolas; Mongin, Florence; New Journal of Chemistry 45 (2021) 14414–14424; doi:10.1039/D1NJ02630E

data_7060805
_publ_section_title
;
 Aza-aromatic polycycles based on triphenylene and acridine or acridone:
 synthesis and properties
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14414
_journal_page_last               14424
_journal_paper_doi               10.1039/D1NJ02630E
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H19 N O'
_chemical_formula_sum            'C31 H19 N O'
_chemical_formula_weight         421.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.520(4)
_cell_angle_beta                 91.593(4)
_cell_angle_gamma                95.892(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6301(9)
_cell_length_b                   10.5930(9)
_cell_length_c                   10.6467(11)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.7243
_cell_measurement_theta_min      2.8164
_cell_measurement_wavelength     0.710730
_cell_volume                     1060.99(17)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0861872
_diffrn_orient_matrix_UB_12      -0.0133230
_diffrn_orient_matrix_UB_13      -0.0487994
_diffrn_orient_matrix_UB_21      -0.0577403
_diffrn_orient_matrix_UB_22      -0.0560540
_diffrn_orient_matrix_UB_23      -0.0726048
_diffrn_orient_matrix_UB_31      -0.0126606
_diffrn_orient_matrix_UB_32      0.0775346
_diffrn_orient_matrix_UB_33      -0.0386539
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.497
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                3977
_reflns_number_total             4864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj02630e2.cif
_cod_data_source_block           BS138
_cod_depositor_comments
'Adding full bibliography for 7060804--7060805.cif.'
_cod_database_code               7060805
_shelx_res_checksum              44207