Information card for entry 1574391

Structure parameters

• Chemical name: Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(perchlorate)
• Formula: C24 H22 Cl2 Fe N10 O8
• Calculated formula: C24 H22 Cl2 Fe N10 O8
• 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: 9.1111 ± 0.0002 Å
• b: 9.1607 ± 0.0002 Å
• c: 18.1574 ± 0.0003 Å
• α: 90°
• β: 97.194 ± 0.002°
• γ: 90°
• Cell volume: 1503.56 ± 0.05 ų
• Cell temperature: 220.15 K
• Ambient diffraction temperature: 220.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No