Information card for entry 7707940

Structure parameters

• Formula: C24 H20 B2 F8 Fe N12 O2
• Calculated formula: C24 H20 B2 F8 Fe N12 O2
• Title of publication: Exceptionally high temperature spin crossover in amide-functionalised 2,6-bis(pyrazol-1-yl)pyridine iron(ii) complex revealed by variable temperature Raman spectroscopy and single crystal X-ray diffraction.
• Authors of publication: Attwood, Max; Akutsu, Hiroki; Martin, Lee; Blundell, Toby J.; Le Maguere, Pierre; Turner, Scott S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 34
• Pages of publication: 11843 - 11851
• a: 9.3506 ± 0.0006 Å
• b: 33.3034 ± 0.001 Å
• c: 10.8189 ± 0.0008 Å
• α: 90°
• β: 107.46 ± 0.007°
• γ: 90°
• Cell volume: 3213.9 ± 0.4 ų
• Cell temperature: 499.99 ± 0.1 K
• Ambient diffraction temperature: 499.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No