Information card for entry 7048069

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: 8.2899 ± 0.0003 Å
• b: 9.9601 ± 0.0003 Å
• c: 20.744 ± 0.0006 Å
• α: 80.302 ± 0.006°
• β: 83.941 ± 0.006°
• γ: 89.321 ± 0.006°
• Cell volume: 1678.86 ± 0.1 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0869
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No