2-Ethyl-3,5,6-triphenylpyrazine
Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Butcher, R. J.; Acta Crystallographica Section E 68 (2012) o3003–; doi:10.1107/S1600536812039827

data_2236667
_publ_section_title
;
 2-Ethyl-3,5,6-triphenylpyrazine
;
_journal_coeditor_code           TK5151
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3003
_journal_paper_doi               10.1107/S1600536812039827
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H20 N2'
_chemical_formula_moiety         'C24 H20 N2'
_chemical_formula_structural     'C24 H20 N2'
_chemical_formula_sum            'C24 H20 N2'
_chemical_formula_weight         336.42
_chemical_melting_point          423
_chemical_name_common            pyrazine
_chemical_name_systematic
;
2-Ethyl-3,5,6-triphenylpyrazine
;
_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                79.604(10)
_cell_angle_beta                 70.351(11)
_cell_angle_gamma                87.848(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2327(9)
_cell_length_b                   9.8708(11)
_cell_length_c                   10.6787(14)
_cell_measurement_reflns_used    1596
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.0625
_cell_measurement_theta_min      4.5520
_cell_volume                     901.20(19)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5769
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.26
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.1016P)^2^+0.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                2622
_reflns_number_total             3576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5151.cif
_cod_data_source_block           I
_cod_database_code               2236667
_cod_database_fobs_code          2236667