Azobenzene Derivatives Carrying a Nitroxide Radical
Shin'ichi Nakatsuji; Masahiro Fujino; Satoko Hasegawa; Hiroki Akutsu; Jun-ichi Yamada; Vladimir S. Gurman; Andrey Kh.Vorobiev; Journal of Organic Chemistry 72 (2007) 2021–2029; doi:10.1021/jo062266f

data_4022733
_publ_contact_author_address
; 
University of Hyogo, Graduate School of Material Science
3-2-1 Kouto, Kamigori, Hyogo 678-1297, Japan
;
_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
;
 Azobenzene Derivatives Carrying a Nitroxide Radical
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2021
_journal_page_last               2029
_journal_paper_doi               10.1021/jo062266f
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C32 H46 N3 O4 '
_chemical_formula_sum            'C32 H46 N3 O4'
_chemical_formula_weight         536.73
_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'
_audit_creation_date             2006-12-16
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                75.756(8)
_cell_angle_beta                 81.813(3)
_cell_angle_gamma                75.557(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6750(7)
_cell_length_b                   11.850(2)
_cell_length_c                   20.811(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1539.3(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.623
_diffrn_measured_fraction_theta_max 0.623
_diffrn_measurement_device_type  'Rigaku Quantum CCD'
_diffrn_measurement_method       Phi+Omega
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7951
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             582.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2081
_refine_ls_R_factor_gt           0.1563
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979)
    13.5325    1.8847    9.0419    3.8781    -1.1976
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2081
_reflns_number_total             4394
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo062266fsi20070108_061355.cif
_cod_data_source_block           '_azobenzene-PROXYL_8a'
_cod_original_formula_sum        'C32 H46 N3 O4 '
_cod_database_code               4022733