A novel bis-(triazolyl)-furoxan energetic compound—graphene-like crystal structure for balancing energy and sensitivity
Wang, Jiapeng; Wang, Jianhua; Liu, Yucun; Yuan, Junming; Yu, Yanwu; Zhang, Yankang; Yan, Xuejian; CrystEngComm 27 (2025) 311–324; doi:10.1039/D4CE01116C

data_7249686
_publ_section_title
;
 A novel bis-(triazolyl)-furoxan energetic compound---graphene-like
 crystal structure for balancing energy and sensitivity
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              311
_journal_page_last               324
_journal_paper_doi               10.1039/D4CE01116C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C18 H28 N12 O3'
_chemical_formula_weight         460.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2k4wk5
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-25 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.850(4)
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_cell_angle_gamma                96.027(4)
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_cell_volume                     1188.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.986
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_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
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_exptl_crystal_description       BLOCK
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_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2760
_reflns_number_total             4139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01116c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7249684--7249686.cif.'
_cod_database_code               7249686
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              41129