2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene
David J. Bray; Leonard F. Lindoy; John C. McMurtrie; Acta Crystallographica Section E 59 (2003) o1544–o1545; doi:10.1107/S1600536803020610

data_2202280
_publ_section_title
;
 2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1544
_journal_page_last               o1545
_journal_paper_doi               10.1107/S1600536803020610
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H30 O3'
_chemical_formula_moiety         'C30 H30 O3'
_chemical_formula_sum            'C30 H30 O3'
_chemical_formula_weight         438.54
_chemical_melting_point          441
_chemical_name_common
;
2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene
;
_chemical_name_systematic
;
2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.103(3)
_cell_length_b                   10.8827(19)
_cell_length_c                   27.396(5)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2255
_cell_measurement_theta_min      2.2853
_cell_volume                     4801.0(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WinGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer (CCDC, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46026
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.26
_diffrn_standards_interval_count 0
_diffrn_standards_number         443
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faced
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0549P)^2^+0.8154P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                5477
_reflns_number_total             6036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6061.cif
_cod_data_source_block           I
_cod_original_cell_volume        4801.1(15)
_cod_database_code               2202280
_cod_database_fobs_code          2202280