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_7060804
_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         'C25 H15 N'
_chemical_formula_sum            'C25 H15 N'
_chemical_formula_weight         329.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 114.096(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.054(2)
_cell_length_b                   10.6413(10)
_cell_length_c                   13.5706(19)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4637
_cell_measurement_theta_min      3.2907
_cell_measurement_wavelength     0.710730
_cell_volume                     1589.0(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_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 (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0814453
_diffrn_orient_matrix_UB_12      -0.0417409
_diffrn_orient_matrix_UB_13      0.0279659
_diffrn_orient_matrix_UB_21      0.0042251
_diffrn_orient_matrix_UB_22      0.0134027
_diffrn_orient_matrix_UB_23      -0.0713367
_diffrn_orient_matrix_UB_31      0.0402026
_diffrn_orient_matrix_UB_32      0.0831533
_diffrn_orient_matrix_UB_33      0.0255363
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7410
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.703
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0563
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj02630e2.cif
_cod_data_source_block           BS112F2cyc_2
_cod_depositor_comments
'Adding full bibliography for 7060804--7060805.cif.'
_cod_original_cell_volume        1589.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060804
_shelx_res_checksum              55541