Synthesis, structure, and transannular pi-pi interaction of three- and four-layered [3.3]paracyclophanes.
Shibahara, Masahiko; Watanabe, Motonori; Iwanaga, Tetsuo; Matsumoto, Taisuke; Ideta, Keiko; Shinmyozu, Teruo; The Journal of organic chemistry 73 (2008) 4433–4442; doi:10.1021/jo8003309

data_4029584
_publ_section_title
;
 Synthesis, structure, and transannular pi-pi interaction of three- and
 four-layered [3.3]paracyclophanes.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4433
_journal_page_last               4442
_journal_paper_doi               10.1021/jo8003309
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C42 H48 '
_chemical_formula_sum            'C42 H48'
_chemical_formula_weight         552.84
_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'
_cell_angle_alpha                94.789(14)
_cell_angle_beta                 89.558(15)
_cell_angle_gamma                113.954(14)
_cell_formula_units_Z            1
_cell_length_a                   8.6915(19)
_cell_length_b                   9.0317(18)
_cell_length_c                   10.571(2)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      71.5
_cell_measurement_theta_min      4.2
_cell_volume                     755.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9931
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2669
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.8006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                2385
_reflns_number_total             2669
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8003309-file005.cif
_cod_data_source_block           '_sh0705g'
_cod_original_formula_sum        'C42 H48 '
_cod_database_code               4029584