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_7234469
_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            'C82 H102 N6 O2 Si4'
_chemical_formula_weight         1316.06
_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                110.316(3)
_cell_angle_beta                 97.166(3)
_cell_angle_gamma                101.674(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9319(8)
_cell_length_b                   14.4277(12)
_cell_length_c                   18.4216(16)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.5010
_cell_measurement_theta_min      2.4129
_cell_volume                     1892.0(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30885
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.2694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4918
_reflns_number_total             9032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9877.cif
_cod_data_source_block           TAND
_cod_database_code               7234469