A Friedländer route to 5,7-diazapentacenes
Lunchev, Andrey V.; Hendrata, Vincent C.; Jaggi, Aparna; Morris, Samuel A.; Ganguly, Rakesh; Chen, Xiaoxuan; Sun, Handong; Grimsdale, Andrew C.; Journal of Materials Chemistry C 6 (2018) 3715–; doi:10.1039/C7TC05057G

data_7237013
_publ_section_title
;
 A Friedl\"ander route to 5,7-diazapentacenes
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3715
_journal_paper_doi               10.1039/C7TC05057G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C40 H44 N2'
_chemical_formula_weight         552.77
_chemical_name_systematic
7,9-dihexyl-5,6,10,11-tetrahydrobenzo[h]benzo[7,8]quinolino[3,2-b]acridine
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                89.365(2)
_cell_angle_beta                 86.918(2)
_cell_angle_gamma                74.577(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8518(19)
_cell_length_b                   12.613(3)
_cell_length_c                   14.689(3)
_cell_measurement_reflns_used    4526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.17
_cell_volume                     1578.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28454
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         1.675
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (G.M. Sheldrick)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       parrallelepiped
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.7456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05057g2.cif
_cod_data_source_block           shelx
_cod_database_code               7237013
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              92289