Catenated nitrogen-rich triazine-tetrazole molecules for advanced explosives and gas-generator applications.
Jujam, Manojkumar; Ghule, Vikas D.; Dharavath, Srinivas; Chemical communications (Cambridge, England) 62 (2026) 4991–4995; doi:10.1039/d6cc00152a

data_7135361
_publ_section_title
;
 Catenated nitrogen-rich triazine-tetrazole molecules for advanced
 explosives and gas-generator applications.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4991
_journal_page_last               4995
_journal_paper_doi               10.1039/d6cc00152a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         '2(C2 H6 O S), C7 H3 N11 O2'
_chemical_formula_sum            'C11 H15 N11 O4 S2'
_chemical_formula_weight         429.446
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-10-27 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.226(4)
_cell_angle_beta                 88.777(4)
_cell_angle_gamma                80.059(4)
_cell_formula_units_Z            2
_cell_length_a                   5.1200(6)
_cell_length_b                   13.3302(16)
_cell_length_c                   13.9482(17)
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.96
_cell_volume                     924.04(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.9964
_diffrn_reflns_Laue_measured_fraction_max 0.9967
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15046
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9967
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.34
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.9422.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             444.667
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5453
_refine_diff_density_min         -0.5391
_refine_diff_density_rms         0.0710
_refine_ls_d_res_high            0.7490
_refine_ls_d_res_low             8.7173
_refine_ls_goodness_of_fit_ref   1.0215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0215
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.4147
_refine_ls_shift/su_mean         0.0118
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4011
_reflns_number_total             4583
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6cc00152a2.cif
_cod_data_source_block           14jula_0m_a
_cod_depositor_comments
'Adding full bibliography for 7135360--7135361.cif.'
_cod_database_code               7135361
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C10(H10a,H10b,H10c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'