Harnessing triazole–oxadiazole–trinitromethyl moieties in the synthesis of insensitive energetic material with enhanced detonation performance
Vangara, Srinivas; Kommu, Nagarjuna; Sahoo, Akhila K.; New Journal of Chemistry 48 (2024) 14860–14864; doi:10.1039/D4NJ03052D

data_7063381
_publ_section_title
;
 Harnessing triazole--oxadiazole--trinitromethyl moieties in the synthesis
 of insensitive energetic material with enhanced detonation performance
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14860
_journal_page_last               14864
_journal_paper_doi               10.1039/D4NJ03052D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C7 H2 N10 O8'
_chemical_formula_weight         354.19
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5672(4)
_cell_length_b                   8.6047(3)
_cell_length_c                   9.6790(4)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.50
_cell_volume                     678.48(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full ACTA50
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5013
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1439P)^2^+0.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                2388
_reflns_number_total             2993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj03052d2.cif
_cod_data_source_block           mo_aks_28072020_vs_2_0m_a
_cod_depositor_comments          'Adding full bibliography for 7063381.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063381