1,3,5-Tris(2-isopropylphenoxymethyl)benzene
Deveci, Özlem; Işık, Şamil; Akdemir, Nesuhi; Kantar, Cihan; Ağar, Erbil; Acta Crystallographica Section E 61 (2005) o1724–o1725; doi:10.1107/S1600536805014406

data_2205975
_publ_section_title
;
 1,3,5-Tris(2-isopropylphenoxymethyl)benzene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1724
_journal_page_last               o1725
_journal_paper_doi               10.1107/S1600536805014406
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C36 H42 O3'
_chemical_formula_moiety         'C36 H42 O3'
_chemical_formula_sum            'C36 H42 O3'
_chemical_formula_weight         522.70
_chemical_name_systematic
;
1,3,5-Tris(2-isopropylphenoxymethyl)benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.677(6)
_cell_angle_beta                 105.307(6)
_cell_angle_gamma                103.098(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3172(7)
_cell_length_b                   11.5055(9)
_cell_length_c                   16.3424(13)
_cell_measurement_reflns_used    17053
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.37
_cell_volume                     1551.6(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-RED
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21653
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.151
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0463
_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^)+(0.076P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                2985
_reflns_number_total             6830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6003.cif
_cod_data_source_block           I
_cod_database_code               2205975
_cod_database_fobs_code          2205975