Information card for entry 1574390

Structure parameters

• Chemical name: Bis[2-{4-bromopyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(tetrafluoroborate)
• Formula: C22 H16 B2 Br2 F8 Fe N10
• Calculated formula: C22 H16 B2 Br2 F8 Fe N10
• Title of publication: The impact of whole-molecule disorder on spin-crossover in a family of isomorphous molecular crystals
• Authors of publication: Sephton, Holly E.; Watson, Rhiannon L.; Shahid, Namrah; Vasili, Hari Babu; Baker, Daniel L.; Saha, Dipankar; Capel Berdiell, Izar; Pask, Christopher M.; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9203 - 9212
• a: 9.5177 ± 0.0012 Å
• b: 9.3657 ± 0.0013 Å
• c: 16.524 ± 0.003 Å
• α: 90°
• β: 93.848 ± 0.013°
• γ: 90°
• Cell volume: 1469.6 ± 0.4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No