Spin-Carrying Benzoquinone Derivatives
Shin'ichi Nakatsuji; Mitsunori Nobusawa; Hideto Suzuki; Hiroki Akutsu; Jun-ichi Yamada; Journal of Organic Chemistry 74 (2009) 9345–9350; doi:10.1021/jo902007m

data_4025107
_publ_contact_author_email       nakatuji@sci.u-hyogo.ac.jp
_publ_contact_author_fax         +81-791-58-0164
_publ_contact_author_name        'Shin'ichi Nakatsuji'
_publ_contact_author_phone       +81-791-58-0163
_publ_section_title
;
Spin-Carrying Benzoquinone Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9345
_journal_page_last               9350
_journal_paper_doi               10.1021/jo902007m
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C24 H36 F2 N4 O4 '
_chemical_formula_sum            'C24 H36 F2 N4 O4'
_chemical_formula_weight         482.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2009-09-07
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.841(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.9452(5)
_cell_length_b                   13.993(3)
_cell_length_c                   22.1344(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    292.1
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2455.2(5)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      292.1
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21356
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.7440242
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       128(36)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2097
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    12.7764    2.8314    9.8150
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2097
_reflns_number_total             5506
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo902007m_si_007.cif
_cod_data_source_block           '_Template'
_cod_original_formula_sum        'C24 H36 F2 N4 O4 '
_cod_database_code               4025107