Constructing an energetic hydroxytetrazole with high thermal stability by linking aminotriazole to 1-hydroxytetrazole
Yang, Feng; Jiang, Shuaijie; Xu, Yuangang; Wang, Quan; He, Zhiwei; Lu, Ming; CrystEngComm 27 (2025) 2570–2576; doi:10.1039/D5CE00030K

data_7250107
_publ_section_title
;
 Constructing an energetic hydroxytetrazole with high thermal stability by
 linking aminotriazole to 1-hydroxytetrazole
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2570
_journal_page_last               2576
_journal_paper_doi               10.1039/D5CE00030K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         ' C3 H3 N8 O, H2 O, H4 N'
_chemical_formula_sum            'C3 H9 N9 O2'
_chemical_formula_weight         203.19
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   6.4999(8)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.66
_cell_volume                     841.18(18)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.663
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
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_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1472
_reflns_number_total             1940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00030k2.cif
_cod_data_source_block           YF_109_a
_cod_depositor_comments
'Adding full bibliography for 7250102--7250107.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250107
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              81527