7,7-Dimethyl-2-phenyl-6,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5-amine
Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung; Acta Crystallographica Section E 63 (2007) o2796–o2796; doi:10.1107/S1600536807021009

data_2213726
_publ_section_title
7,7-Dimethyl-2-phenyl-6,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5-amine
_journal_coeditor_code           CI2379
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2796
_journal_page_last               o2796
_journal_paper_doi               10.1107/S1600536807021009
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 N6'
_chemical_formula_moiety         'C12 H14 N6'
_chemical_formula_sum            'C12 H14 N6'
_chemical_formula_weight         242.29
_chemical_melting_point          567
_chemical_name_systematic
;
7,7-Dimethyl-2-phenyl-6,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-
5-amine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9667(6)
_cell_length_b                   12.6544(8)
_cell_length_c                   18.9142(12)
_cell_measurement_reflns_used    3419
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.82
_cell_volume                     2385.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15692
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0592P)^2^+0.7044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2345
_reflns_number_total             2732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2379.cif
_cod_data_source_block           I
_cod_database_code               2213726
_cod_database_fobs_code          2213726