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_7237012
_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            'C32 H44 N2'
_chemical_formula_weight         456.69
_chemical_name_systematic
12,14-dihexyl-1,2,3,4,8,9,10,11-octahydroquinolino[3,2-b]acridine
_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
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6951(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6840(7)
_cell_length_b                   9.5024(6)
_cell_length_c                   18.4451(8)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3567
_cell_measurement_theta_min      2.4117
_cell_volume                     2677.7(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24052
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0775P)^2^+0.6865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                3263
_reflns_number_total             5400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05057g2.cif
_cod_data_source_block           rgsam2
_cod_database_code               7237012
_shelx_res_checksum              40134