Solid solution of triptycenequinone and triptycenehydroquinone as a non-stoichiometric quinhydrone. Bathochromic changes in color caused by local intermolecular interaction between p-benzoquinone and hydroquinone moieties
Yamamura, Kimiaki; Kawashima Taiga; Eda, Kazuo; Tajima, Fukue; Hashimoto, Masao; Journal of Molecular Structure 737 (2005) 1–6; doi:10.1016/j.molstruc.2004.10.002

data_1101055
_publ_section_title
;
 Solid solution of triptycenequinone and triptycenehydroquinone as
 a non-stoichiometric quinhydrone. Bathochromic changes in color
 caused by local intermolecular interaction between p-benzoquinone
 and hydroquinone moieties
;
_journal_issue                   1
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1016/j.molstruc.2004.10.002
_journal_volume                  737
_journal_year                    2005
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.33
_chemical_melting_point          'ca.600 K with decomposition'
_chemical_name_common            'triptycenehydroquinone (TPHQ)'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   27.864(3)
_cell_length_b                   27.864(3)
_cell_length_c                   12.9830(17)
_cell_measurement_temperature    293(2)
_cell_volume                     8729.7(16)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49798
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    floating
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_preparation       acetonitrile
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2565
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+25.3957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2649
_refine_ls_wR_factor_ref         0.3423
_reflns_number_gt                4971
_reflns_number_total             12100
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               1101055