4-Amino-1,2,3-triazine 2-oxide: a promising structural unit for the design and synthesis of novel energetic materials with good thermal stability and low impact sensitivity
Cai, Ziwu; Shi, Junhao; Yu, Qian; Jiang, Tianyu; Zhang, Wenquan; New Journal of Chemistry 49 (2025) 302–310; doi:10.1039/D4NJ04219K

data_1573393
_publ_section_title
;
 4-Amino-1,2,3-triazine 2-oxide: a promising structural unit for the
 design and synthesis of novel energetic materials with good thermal
 stability and low impact sensitivity
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              302
_journal_page_last               310
_journal_paper_doi               10.1039/D4NJ04219K
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C7 H4 N6 O5, C2 H3 N'
_chemical_formula_sum            'C9 H7 N7 O5'
_chemical_formula_weight         293.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.049(8)
_cell_angle_gamma                90
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_cell_length_a                   10.556(2)
_cell_length_b                   5.7279(12)
_cell_length_c                   21.606(5)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.494
_cell_measurement_theta_min      3.801
_cell_volume                     1296.5(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9440
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.682
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4918
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2627
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_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.1915P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1490
_reflns_number_total             2627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04219k2.cif
_cod_data_source_block           mo_20231842_0m
_cod_depositor_comments
'Adding full bibliography for 1573393--1573394.cif.'
_cod_database_code               1573393
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5)
2.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b)
2.c Idealised Me refined as rotating group:
 C00L(H00a,H00b,H00c)
;
_shelx_res_checksum              18529
_shelx_hkl_checksum              75796
_olex2_submission_special_instructions 'No special instructions were received'