Aromatic Macrocycle Containing Amine and Imine Groups: Intramolecular Charge-Transfer and Multiple Redox Behavior
Tomohito Ide; Daisuke Takeuchi; Kohtaro Osakada; Takashi Sato; Masayoshi Higuchi; Journal of Organic Chemistry 76 (2011) 9504–9506; doi:10.1021/jo201650t

data_4026743
_publ_contact_author_email       kosakada@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5224
_publ_contact_author_name        'Kohtaro Osakada'
_publ_contact_author_phone       +81-45-924-5224
_publ_section_title
;
 Aromatic Macrocycle Containing Amine and Imine Groups: Intramolecular
 Charge-Transfer and Multiple Redox Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9504
_journal_page_last               9506
_journal_paper_doi               10.1021/jo201650t
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C66 H64 N6 O2 '
_chemical_formula_sum            'C66 H64 N6 O2'
_chemical_formula_weight         973.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.99(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.07(2)
_cell_length_b                   9.621(14)
_cell_length_c                   23.58(4)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2836(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15064
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3328
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                1733
_reflns_number_total             5886
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo201650t_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2836(7)
_cod_original_formula_sum        'C66 H64 N6 O2 '
_cod_database_code               4026743