Strained and Unstrained Macrocycles Composed of Carbazole and Butadiyne Units: Electronic State and Optical Properties
Tomohito Ide; Sho Sakamoto; Daisuke Takeuchi; Kohtaro Osakada; Shigeru Machida; Journal of Organic Chemistry 77 (2012) 4837–4841; doi:10.1021/jo300441k

data_4027199
_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
;
 Strained and Unstrained Macrocycles Composed of Carbazole and Butadiyne
 Units: Electronic State and Optical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4837
_journal_page_last               4841
_journal_paper_doi               10.1021/jo300441k
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C28 H15 N'
_chemical_formula_sum            'C28 H15 N'
_chemical_formula_weight         365.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.84(3)
_cell_angle_beta                 78.62(3)
_cell_angle_gamma                80.20(3)
_cell_formula_units_Z            2
_cell_length_a                   7.149(5)
_cell_length_b                   9.428(6)
_cell_length_c                   14.029(10)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     900.8(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6691
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       platelet
_exptl_crystal_F_000             380.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2848
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                2398
_reflns_number_total             3759
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo300441k_si_002.cif
_cod_data_source_block           macrocycle1
_cod_original_cell_volume        900.7(10)
_cod_database_code               4027199