Ladder Oligo(m-aniline)s: Derivatives of Azaacenes with Cross-Conjugated π-Systems
Andrzej Rajca; Przemysław J. Boratyński; Arnon Olankitwanit; Kouichi Shiraishi; Maren Pink; Suchada Rajca; Journal of Organic Chemistry 77 (2012) 2107–2120; doi:10.1021/jo2025948

data_4027040
_publ_section_title
;
 Ladder Oligo(m-aniline)s: Derivatives of Azaacenes with Cross-Conjugated
 \p-Systems
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2107
_journal_page_last               2120
_journal_paper_doi               10.1021/jo2025948
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C51 H60 N4'
_chemical_formula_weight         729.03
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.132(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   58.012(6)
_cell_length_b                   6.9700(6)
_cell_length_c                   10.0048(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4029.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.49595
_diffrn_reflns_av_R_equivalents  0.1566
_diffrn_reflns_av_sigmaI/netI    0.1845
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14709
_diffrn_reflns_theta_full        18.04
_diffrn_reflns_theta_max         18.04
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9963
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   6(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                3727
_reflns_number_total             7957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2025948_si_001.cif
_cod_data_source_block           05505
_cod_database_code               4027040