Molecular Structures of the Coloring Species of a Leuco Dye with Phenolic Color Developers
Sekiguchi, Yumiko; Takayama, Satoshi; Gotanda, Takeshi; Sano, Kenji; Chemistry Letters 36 (2007) 1010–; doi:10.1246/cl.2007.1010

data_8000137
_publ_section_title
;
 Molecular Structures of the Coloring Species of a Leuco Dye with Phenolic
 Color Developers
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1010
_journal_paper_doi               10.1246/cl.2007.1010
_journal_volume                  36
_journal_year                    2007
_chemical_formula_moiety         'C37 H40 N2 O8 '
_chemical_formula_sum            'C37 H40 N2 O8'
_chemical_formula_weight         640.73
_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                85.808(5)
_cell_angle_beta                 87.215(6)
_cell_angle_gamma                81.942(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4829(10)
_cell_length_b                   11.8021(9)
_cell_length_c                   12.4820(10)
_cell_measurement_reflns_used    17120
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      3.6
_cell_volume                     1669.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_theta_full        71.62
_diffrn_reflns_theta_max         71.62
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
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_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     518
_refine_ls_number_reflns         4792
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.0108
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0218Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_original_formula_sum        'C37 H40 N2 O8 '
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