#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008825.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008825 loop_ _publ_author_name 'Becker, Michael' 'Jansen, Martin' _publ_section_title ; 2-Amino-4,6-dimethyl-1,3,5-triazine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900094 _journal_paper_doi 10.1107/S0108270199099060 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C5 H8 N4' _chemical_formula_sum 'C5 H8 N4' _chemical_formula_weight 124.14 _chemical_name_systematic '[2-Amino-4,6-dimethyl-1,3,5-triazine]' _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' _cell_angle_alpha 90.00(2) _cell_angle_beta 99.40(2) _cell_angle_gamma 90.00(2) _cell_formula_units_Z 4 _cell_length_a 7.4640(16) _cell_length_b 7.8500(19) _cell_length_c 11.778(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 0 _cell_volume 680.8(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_structure_refinement 'SHELX97 (Sheldrick, 1997)' _computing_structure_solution 'SHELX97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Enraf Nonius CAD-4' _diffrn_measurement_method \w-\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71079 _diffrn_reflns_av_R_equivalents 0.009 _diffrn_reflns_av_sigmaI/netI 0.0141 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2483 _diffrn_reflns_theta_full 24.97 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 3.02 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 300 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.42 _refine_diff_density_max 0.597 _refine_diff_density_min -0.446 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 114 _refine_ls_number_reflns 1191 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.074 _refine_ls_R_factor_gt 0.064 _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^)+(0.1149P)^2^+0.4188P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.205 _reflns_number_gt 1005 _reflns_number_total 1191 _reflns_threshold_expression I>2\s(I) _cod_data_source_file qa0130.cif _cod_data_source_block IUC9900094 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2008825 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 0.7746(3) 0.4358(3) 0.41441(17) 0.0386(6) Uani d . 1 . . N N2 0.8861(4) 0.3480(4) 0.5969(2) 0.0549(8) Uani d . 1 . . N N3 0.4808(3) 0.3544(3) 0.31912(17) 0.0404(6) Uani d . 1 . . N C1 0.6399(3) 0.4320(3) 0.3242(2) 0.0379(6) Uani d . 1 . . C N4 0.5830(3) 0.2648(3) 0.5123(2) 0.0575(7) Uani d . 1 . . N C4 0.4530(3) 0.2718(3) 0.4158(2) 0.0394(6) Uani d . 1 . . C C2 0.7486(3) 0.3494(3) 0.5085(2) 0.0383(6) Uani d . 1 . . C C5 0.6743(5) 0.5239(5) 0.2188(3) 0.0597(9) Uani d . 1 . . C C6 0.2710(4) 0.1888(5) 0.4098(3) 0.0581(8) Uani d . 1 . . C H1 0.884(4) 0.291(4) 0.642(3) 0.052(10) Uiso d . 1 . . H H2 0.984(5) 0.396(4) 0.594(3) 0.054(9) Uiso d . 1 . . H H3 0.274(6) 0.121(6) 0.465(4) 0.087(13) Uiso d . 1 . . H H4 0.591(6) 0.480(5) 0.147(4) 0.083(11) Uiso d . 1 . . H H5 0.244(5) 0.114(5) 0.349(4) 0.082(12) Uiso d . 1 . . H H6 0.186(5) 0.281(5) 0.402(3) 0.071(10) Uiso d . 1 . . H H7 0.799(6) 0.508(5) 0.212(3) 0.075(10) Uiso d . 1 . . H H8 0.635(6) 0.639(7) 0.222(4) 0.113(17) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0324(11) 0.0441(12) 0.0376(11) 0.0008(8) 0.0003(8) 0.0008(8) N2 0.0416(14) 0.0755(19) 0.0436(14) -0.0051(12) -0.0049(10) 0.0188(13) N3 0.0343(11) 0.0452(12) 0.0402(12) 0.0020(9) 0.0020(8) 0.0049(9) C1 0.0324(12) 0.0410(13) 0.0384(13) -0.0018(9) 0.0007(9) 0.0023(10) N4 0.0565(15) 0.0576(15) 0.0588(15) -0.0004(12) 0.0109(12) -0.0008(11) C4 0.0354(13) 0.0401(13) 0.0425(13) 0.0013(10) 0.0057(10) 0.0061(10) C2 0.0345(12) 0.0409(12) 0.0383(13) -0.0047(10) 0.0019(9) 0.0010(10) C5 0.0482(17) 0.081(2) 0.0466(16) 0.0107(16) -0.0022(13) -0.0166(15) C6 0.0463(17) 0.063(2) 0.066(2) 0.0150(15) 0.0098(14) 0.0024(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C2 117.0(2) C2 N2 H1 119(3) C2 N2 H2 122(2) H1 N2 H2 117(4) C1 N3 C4 116.1(2) N3 C1 N1 126.6(2) N3 C1 C5 117.3(2) N1 C1 C5 116.1(2) C4 N4 C2 117.4(2) N3 C4 N4 122.1(2) N3 C4 C6 115.5(2) N4 C4 C6 122.4(3) N2 C2 N1 116.8(2) N2 C2 N4 122.5(3) N1 C2 N4 120.7(2) C1 C5 H4 111(2) C1 C5 H7 108(2) H4 C5 H7 111(3) C1 C5 H8 109(3) H4 C5 H8 102(4) H7 C5 H8 116(4) C4 C6 H3 109(3) C4 C6 H5 113(2) H3 C6 H5 100(4) C4 C6 H6 105(2) H3 C6 H6 119(3) H5 C6 H6 110(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C1 . 1.338(3) ? N1 C2 . 1.341(3) ? N2 C2 . 1.337(3) ? N2 H1 . 0.70(4) ? N2 H2 . 0.83(4) ? N3 C1 . 1.327(3) ? N3 C4 . 1.356(3) ? C1 C5 . 1.494(4) ? N4 C4 . 1.370(4) ? N4 C2 . 1.410(3) ? C4 C6 . 1.498(4) ? C5 H4 . 1.02(4) ? C5 H7 . 0.96(4) ? C5 H8 . 0.95(6) ? C6 H3 . 0.84(4) ? C6 H5 . 0.92(4) ? C6 H6 . 0.96(4) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 15041 2 PubChem 15820