Bis(4-dodecyloxyphenyl)diazene oxide
Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira; Takahashi, Hajime; Takechi, Haruko; Acta Crystallographica Section E 61 (2005) o3056–o3058; doi:10.1107/S1600536805026395

data_2206775
_publ_section_title
;
 Bis(4-dodecyloxyphenyl)diazene oxide
;
_journal_coeditor_code           OB6570
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3056
_journal_page_last               o3058
_journal_paper_doi               10.1107/S1600536805026395
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C36 H58 N2 O3'
_chemical_formula_moiety         'C36 H58 N2 O3'
_chemical_formula_sum            'C36 H58 N2 O3'
_chemical_formula_weight         566.84
_chemical_name_systematic
;
Bis(4-dodecyloxyphenyl)diazene oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.15(2)
_cell_angle_beta                 89.36(2)
_cell_angle_gamma                86.19(2)
_cell_formula_units_Z            2
_cell_length_a                   7.514(7)
_cell_length_b                   8.853(8)
_cell_length_c                   25.21(2)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1667(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2004)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and MERCURY (Bruno et al.,
2002)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9751
_diffrn_measured_fraction_theta_max 0.9686
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.58
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7466
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0282P)^2^+2.2940P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2260
_reflns_number_gt                4191
_reflns_number_total             7497
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6570.cif
_cod_data_source_block           I
_cod_original_cell_volume        1667.(3)
_cod_database_code               2206775