<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^4^,<i>N</i>^4^-Tetraethyl-6-{2-[(<i>E</i>)-1-(4-nitrophenyl)ethylidene]hydrazino}-1,3,5-triazine-2,4-diamine
Pan, Xiao-Ru; Jian, Fang-Fang; Acta Crystallographica Section E 65 (2009) o1844–; doi:10.1107/S1600536809025677

data_2222539
_publ_section_title
<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^4^,<i>N</i>^4^-Tetraethyl-6-{2-[(<i>E</i>)-1-(4-nitrophenyl)ethylidene]hydrazino}-1,3,5-triazine-2,4-diamine
_journal_coeditor_code           AT2835
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1844
_journal_paper_doi               10.1107/S1600536809025677
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H28 N8 O2'
_chemical_formula_moiety         'C19 H28 N8 O2'
_chemical_formula_sum            'C19 H28 N8 O2'
_chemical_formula_weight         400.49
_chemical_name_systematic
;
<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^4^,<i>N</i>^4^-Tetraethyl-6-{2-[(<i>E</i>)-
1-(4-nitrophenyl)ethylidene]hydrazino}-1,3,5-triazine-2,4-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.333(3)
_cell_length_b                   9.5286(19)
_cell_length_c                   17.407(4)
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.17
_cell_volume                     2044.2(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19318
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0544P)^2^+0.6629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                4054
_reflns_number_total             4667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2835.cif
_cod_data_source_block           I
_cod_original_cell_volume        2044.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222539
_cod_database_fobs_code          2222539