2,4,6-Tri-<i>p</i>-tolylpyridine
Tang, Si-Ping; Kuang, Dai-Zhi; Feng, Yong-Lan; Chen, Man-Sheng; Li, Wei; Acta Crystallographica Section E 65 (2009) o1412–; doi:10.1107/S160053680901931X

data_2221902
_publ_section_title
;
 2,4,6-Tri-<i>p</i>-tolylpyridine
;
_journal_coeditor_code           AT2790
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1412
_journal_paper_doi               10.1107/S160053680901931X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H23 N'
_chemical_formula_moiety         'C26 H23 N'
_chemical_formula_sum            'C26 H23 N'
_chemical_formula_weight         349.45
_chemical_name_systematic
;
2,4,6-Tri-<i>p</i>-tolylpyridine
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.337(5)
_cell_length_b                   20.778(7)
_cell_length_c                   6.322(2)
_cell_measurement_reflns_used    562
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.72
_cell_volume                     2014.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEX area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.1394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+1.1054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2925
_refine_ls_wR_factor_ref         0.3422
_reflns_number_gt                924
_reflns_number_total             2037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2790.cif
_cod_data_source_block           I
_cod_original_cell_volume        2014.8(11)
_cod_database_code               2221902
_cod_database_fobs_code          2221902