1-[(<i>E</i>)-3-<i>sec</i>-Butyl-4-(4'-ethoxy-3,5-diethylbiphenyl-4-yldiazenyl)phenoxy]hexadecane
Han, Mina R.; Hashizume, Daisuke; Hara, Masahiko; Acta Crystallographica Section E 62 (2006) o3001–o3003; doi:10.1107/S1600536806023270

data_2209564
_publ_section_title
1-[(<i>E</i>)-3-<i>sec</i>-Butyl-4-(4'-ethoxy-3,5-diethylbiphenyl-4-yldiazenyl)phenoxy]hexadecane
_journal_coeditor_code           IS2058
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3001
_journal_page_last               o3003
_journal_paper_doi               10.1107/S1600536806023270
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C44 H66 N2 O2'
_chemical_formula_moiety         'C44 H66 N2 O2'
_chemical_formula_sum            'C44 H66 N2 O2'
_chemical_formula_weight         654.99
_chemical_name_systematic
;
[(E)-3-sec-Butyl-4-(4'-Ethoxy-3,5-diethylbiphenyl-4-
yldiazenyl)phenoxy]hexadecane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.3701(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0464(3)
_cell_length_b                   9.94460(10)
_cell_length_c                   18.8628(3)
_cell_measurement_reflns_used    196669
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      0.95
_cell_volume                     4006.14(9)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
;
CrystalClear SM (Rigaku/MSC Inc., 2005)
;
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn 70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22050
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         0.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         11745
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+1.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                9044
_reflns_number_total             11745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209564
_cod_database_fobs_code          2209564