Information card for entry 4345270

Structure parameters

• Chemical name: [Tris-(4-{thiazol-4-yl}-3-aza-3-butenyl)amine]iron(II) di-tetrafluoroborate
• Formula: C18 H21 B2 F8 Fe N7 S3
• Calculated formula: C18 H21 B2 F8 Fe N7 S3
• Title of publication: Gradual Thermal Spin-Crossover Mediated by a Reentrant Z' = 1 →Z' = 6 →Z' = 1 Phase Transition.
• Authors of publication: Kulmaczewski, Rafal; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3144 - 3148
• a: 12.0973 ± 0.0003 Å
• b: 17.7784 ± 0.0005 Å
• c: 12.5249 ± 0.0003 Å
• α: 90°
• β: 102.9 ± 0.002°
• γ: 90°
• Cell volume: 2625.75 ± 0.12 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No