6-Benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
Feng Xu; Wei-Xiao Hu; Acta Crystallographica Section E 63 (2007) o2573–o2573; doi:10.1107/S160053680701851X

data_2213241
_publ_section_title
;
 6-Benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
;
_journal_coeditor_code           CI2362
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2573
_journal_page_last               o2573
_journal_paper_doi               10.1107/S160053680701851X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H11 F3 N4'
_chemical_formula_moiety         'C16 H11 F3 N4'
_chemical_formula_sum            'C16 H11 F3 N4'
_chemical_formula_weight         316.29
_chemical_name_systematic
;
6-Benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.490(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.701(2)
_cell_length_b                   30.810(15)
_cell_length_c                   10.889(5)
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.38
_cell_volume                     1486.8(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9146
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                1315
_reflns_number_total             3418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               2213241
_cod_database_fobs_code          2213241