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_1100985
_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_moiety         'C20 H12 O2 and C20 H14 O2'
_chemical_formula_sum            'C20 H12.4 O2'
_chemical_formula_weight         284.70
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9840(10)
_cell_length_b                   12.722(2)
_cell_length_c                   8.024(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.7
_cell_volume                     1427.5(4)
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device_type  'scintillation counter'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1718
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        3.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Absorption correction given as psi-scan'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+0.1126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2835
_reflns_number_gt                897
_reflns_number_total             1718
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'C20 H12.40 O2'
_cod_database_code               1100985