Benzo[f]benzo[5,6]indolo[3,2-b]indole: a stable unsubstituted 4npi-electron acene with an antiaromatic 1,4-diazapentalene core
Li Qiu; Xuhui Zhuang; Na Zhao; Xiao Wang; Zengjian An; Zhenggang Lan; Xiaobo Wan; Chem.Commun. 50 (2014) 3324–; doi:10.1039/c3cc49418g

data_7112099
_publ_section_title
;
 Benzo[f]benzo[5,6]indolo[3,2-b]indole: a stable unsubstituted
 4npi-electron acene with an antiaromatic 1,4-diazapentalene core
;
_journal_name_full               Chem.Commun.
_journal_page_first              3324
_journal_paper_doi               10.1039/c3cc49418g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C14 H8 N2'
_chemical_formula_sum            'C14 H8 N2'
_chemical_formula_weight         204.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.578(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.149(2)
_cell_length_b                   4.8716(16)
_cell_length_c                   14.555(5)
_cell_measurement_reflns_used    847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.83
_cell_volume                     501.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         852
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0988P)^2^+0.2501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                605
_reflns_number_total             852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49418g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        501.3(3)
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7112099