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_4022730
_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         'C22 H26 N3 O3 '
_chemical_formula_sum            'C22 H26 N3 O3'
_chemical_formula_weight         380.47
_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             2006-12-11
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                75.906(17)
_cell_angle_beta                 85.643(17)
_cell_angle_gamma                71.19(3)
_cell_formula_units_Z            4
_cell_length_a                   8.2145(19)
_cell_length_b                   11.706(3)
_cell_length_c                   23.345(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2061.0(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10155
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             812.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6227
_refine_ls_R_factor_gt           0.0462
_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)
    3.7431    2.4514    2.8186
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                5092
_reflns_number_total             9444
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo062266fsi20070108_061230.cif
_cod_data_source_block           '_2a_________________'
_cod_original_formula_sum        'C22 H26 N3 O3 '
_cod_database_code               4022730