2,4,6-Tris(2,4-dimethylphenyl)-1,3,5-triazine
Huang, Jin-Sheng; Li, Mao-Kui; Yang, Yang-Yi; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1463–o1464; doi:10.1107/S1600536812016261

data_2234644
_publ_section_title
;
 2,4,6-Tris(2,4-dimethylphenyl)-1,3,5-triazine
;
_journal_coeditor_code           HB6737
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1463
_journal_page_last               o1464
_journal_paper_doi               10.1107/S1600536812016261
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H27 N3'
_chemical_formula_moiety         'C27 H27 N3'
_chemical_formula_sum            'C27 H27 N3'
_chemical_formula_weight         393.52
_chemical_name_systematic
;
2,4,6-Tris(2,4-dimethylphenyl)-1,3,5-triazine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.016(7)
_cell_angle_beta                 90.949(5)
_cell_angle_gamma                93.717(6)
_cell_formula_units_Z            4
_cell_length_a                   7.4663(4)
_cell_length_b                   15.0789(13)
_cell_length_c                   19.7266(12)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5021
_cell_measurement_theta_min      2.7062
_cell_volume                     2093.6(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001), Qmol (Gans & Shalloway, 2001)
and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14777
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.4043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                5518
_reflns_number_total             9605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6737.cif
_cod_data_source_block           I
_cod_original_cell_volume        2093.6(2)
_cod_database_code               2234644
_cod_database_fobs_code          2234644