Information card for entry 7246816

Structure parameters

• Formula: C24 H48 B2 F8 Fe0.65 N24 Ru0.35
• Calculated formula: C24 H48 B2 F8 Fe0.65 N24 Ru0.35
• Title of publication: Ferroelastic phase transition and the role of volume strain in the structural trapping of a metastable quenched low-spin high-symmetry phase in [Ru0.35Fe0.65(ptz)6](BF4)2
• Authors of publication: Valverde-Muñoz, Francisco Javier; Torres Ramírez, Ricardo Guillermo; Ulhe, Abhilash; Trzop, Elzbieta; Dutta, Mousumi; Das, Chinmoy; Chakraborty, Pradip; Collet, Eric
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 3588 - 3597
• a: 10.8178 ± 0.0003 Å
• b: 10.8178 ± 0.0003 Å
• c: 33.0213 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3346.59 ± 0.19 ų
• Cell temperature: 250 ± 0.3 K
• Ambient diffraction temperature: 250 ± 0.3 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No