Information card for entry 7048065

Structure parameters

• Formula: C26 H24 Cl2 Fe N12 O8 S2
• Calculated formula: C26 H24 Cl2 Fe N12 O8 S2
• Title of publication: Above room temperature spin crossover in thioamide-functionalised 2,6-bis(pyrazol-1-yl)pyridine iron(ii) complexes.
• Authors of publication: Attwood, Max; Akutsu, Hiroki; Martin, Lee; Cruickshank, Dyanne; Turner, Scott S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 48
• Journal issue: 1
• Pages of publication: 90 - 98
• a: 8.2808 ± 0.0002 Å
• b: 10.2621 ± 0.0003 Å
• c: 20.5898 ± 0.0005 Å
• α: 81.158 ± 0.002°
• β: 86.276 ± 0.002°
• γ: 89.446 ± 0.002°
• Cell volume: 1725.24 ± 0.08 ų
• Cell temperature: 369.99 ± 0.1 K
• Ambient diffraction temperature: 369.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No