N-Heteroheptacenequinone and N-heterononacenequinone: synthesis, physical properties, crystal structures and photoelectrochemical behaviors
Junbo Li; Jianwei Miao; Guankui Long; Jing Zhang; Yongxin Li; Rakesh Ganguly; Yang Zhao; Yi Liu; Bin Liu; Qichun Zhang; Journal of Materials Chemistry C 3 (2015) 9877–9884; doi:10.1039/C5TC02010G

data_7234468
_publ_section_title
;
 N-Heteroheptacenequinone and N-heterononacenequinone: synthesis, physical
 properties, crystal structures and photoelectrochemical behaviors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9877
_journal_page_last               9884
_journal_paper_doi               10.1039/C5TC02010G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C70 H92 N4 O2 Si4'
_chemical_formula_weight         1133.84
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.169(2)
_cell_angle_beta                 88.405(2)
_cell_angle_gamma                63.987(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1577(4)
_cell_length_b                   10.6488(4)
_cell_length_c                   17.1688(6)
_cell_measurement_temperature    103(2)
_cell_volume                     1660.04(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58385
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9479
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+1.9985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                5186
_reflns_number_total             9733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9877.cif
_cod_data_source_block           TAHD
_cod_database_code               7234468