The Impact of Anion Structure on the Physicochemical and Transport Properties of Hexamethylguanidinium-Based Sodium-Ion Electrolytes
Kufel, Lukasz Jan; Debono, Julia; Barrutia, Elene Sasieta; O'Dell, Luke Austin; Wieczorek, Wladyslaw; Forsyth, Craig M.; Forsyth, Maria; Pringle, Jennifer M.; Physical Chemistry Chemical Physics  (2026) –; doi:10.1039/D6CP00614K

data_7251854
_publ_section_title
;
 The impact of anion structure on the physicochemical and transport
 properties of hexamethylguanidinium-based sodium-ion electrolytes.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10496
_journal_page_last               10511
_journal_paper_doi               10.1039/d6cp00614k
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C7 H18 N3, C6 F3 N4'
_chemical_formula_sum            'C13 H18 F3 N7'
_chemical_formula_weight         329.34
_chemical_melting_point          386.15
_chemical_name_common            '[HMG][TDI]'
_chemical_name_systematic
'hexamethyl guanidinium 4,5-dicyano-2-(trifluoromethyl)imidazolide'
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-C 2ac 2'
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_audit_update_record
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      123(2)
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         5.206
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.299
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_refine_ls_extinction_coef       0.00048(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0556P)^2^+1.8565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1714
_reflns_number_total             1881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cp00614k2.cif
_cod_data_source_block           MX32_25_auto_a
_cod_depositor_comments
'Adding full bibliography for 7251854--7251855.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7251854
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              29384