Synthesis, Structure, and Electronic and Photophysical Properties of Two- and Three-Layered [3.3]Paracyclophane-Based Donor-Acceptor Systems(1)
Motonori Watanabe; Kenta Goto; Masahiko Shibahara; Teruo Shinmyozu; Journal of Organic Chemistry 75 (2010) 6104–6114; doi:10.1021/jo100688m

data_4025666
_publ_section_title
;
 Synthesis, Structure, and Electronic and Photophysical Properties of Two-
 and Three-Layered [3.3]Paracyclophane-Based Donor-Acceptor Systems(1)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6104
_journal_page_last               6114
_journal_paper_doi               10.1021/jo100688m
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C18 H18 N2 S '
_chemical_formula_sum            'C18 H18 N2 S'
_chemical_formula_weight         294.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.5768(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1034(2)
_cell_length_b                   14.6592(3)
_cell_length_c                   13.7707(3)
_cell_measurement_reflns_used    17896
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.5
_cell_volume                     1431.15(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13125
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.849
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3252
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                2984
_reflns_number_total             3252
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo100688m_si_002.cif
_cod_data_source_block           2BA
_cod_original_cell_volume        1431.15(5)
_cod_original_formula_sum        'C18 H18 N2 S '
_cod_database_code               4025666