Molecular recognition of a large bisphenol A derivative, α,α′-bis(4-hydroxyphenyl)-1,4-diisopropylbenzene, using p-benzoquinone derivatives
Iwase, Noriaki; Shigeno, Yuta; Wakabayashi, Takashi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane; CrystEngComm 16 (2014) 159–; doi:10.1039/c3ce41432a

data_7213549
_publ_section_title
;
 Molecular recognition of a large bisphenol A derivative,
 \a,\a&#x2032;-bis(4-hydroxyphenyl)-1,4-diisopropylbenzene, using
 p-benzoquinone derivatives
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              159
_journal_paper_doi               10.1039/c3ce41432a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C15 H15 O2'
_chemical_formula_weight         227.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.756(2)
_cell_angle_beta                 84.572(2)
_cell_angle_gamma                62.398(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0892(7)
_cell_length_b                   6.5384(7)
_cell_length_c                   16.9014(18)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.44
_cell_volume                     588.42(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0627P)^2^+0.1676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2091
_reflns_number_total             2566
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41432a.txt
_cod_data_source_block           imai102_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213549