3,5-Dinitro-1-(3,3,3-trifluoropropyl)-1H-pyrazol-4-amine as an insensitive and thermostable energetic melt-castable material
Yin, Dangyue; Yang, Boqian; Lv, Hongyu; Song, Siwei; Wang, Yi; Zhang, Qinghua; CrystEngComm 27 (2025) 8–12; doi:10.1039/D4CE01036A

data_7249599
_publ_section_title
;
 3,5-Dinitro-1-(3,3,3-trifluoropropyl)-1H-pyrazol-4-amine as an
 insensitive and thermostable energetic melt-castable material
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              8
_journal_page_last               12
_journal_paper_doi               10.1039/D4CE01036A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C6 H6 F3 N5 O4'
_chemical_formula_sum            'C6 H6 F3 N5 O4'
_chemical_formula_weight         269.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6467(3)
_cell_length_b                   5.65600(10)
_cell_length_c                   31.9545(12)
_cell_measurement_reflns_used    2495
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.8320
_cell_measurement_theta_min      7.7140
_cell_volume                     2104.96(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            8708
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.503
_diffrn_reflns_theta_min         5.538
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 865 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1020P)^2^+0.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_full    0.671
_reflns_Friedel_fraction_max     0.601
_reflns_number_gt                2881
_reflns_number_total             3559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01036a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7249599.cif.'
_cod_database_code               7249599
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00C,H00D), C00V(H00E,H00F), C00X(H00I,H00J), C00Y(H00K,H00L)
2.b X=CH2 refined with riding coordinates:
 N00L(H00A,H00B), N00M(H00G,H00H)
;
_shelx_res_checksum              45909
_olex2_submission_special_instructions 'No special instructions were received'