Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: design strategy, syntheses, and properties of a series of new melt-cast explosives
Zhang, Tongwei; Yuan, Xiaofeng; Xu, Ze; Lu, Ming; Xu, Yuangang; New Journal of Chemistry 49 (2025) 5031–5040; doi:10.1039/D4NJ05467A

data_7063681
_publ_section_title
;
 Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: design
 strategy, syntheses, and properties of a series of new melt-cast
 explosives
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5031
_journal_page_last               5040
_journal_paper_doi               10.1039/D4NJ05467A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C6 H4 N6 O5'
_chemical_formula_sum            'C6 H4 N6 O5'
_chemical_formula_weight         240.15
_chemical_name_systematic
3-((3,4-dinitro-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
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;
2024-08-26 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    3940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.67
_cell_volume                     1913.7(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.951
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_diffrn_source.source            'Ius 2.0'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4058
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0636P)^2^+0.8799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1572
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_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                2382
_reflns_number_total             4058
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ZTW240417_1_a
_cod_depositor_comments
'Adding full bibliography for 7063681--7063683.cif.'
_cod_database_code               7063681
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              6016
_shelx_hkl_checksum              86258