Information card for entry 7048066

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: 8.2973 ± 0.0004 Å
• b: 9.748 ± 0.0004 Å
• c: 20.6211 ± 0.0009 Å
• α: 81.087 ± 0.007°
• β: 83.793 ± 0.007°
• γ: 90.517 ± 0.006°
• Cell volume: 1637.51 ± 0.13 ų
• Cell temperature: 102 K
• Ambient diffraction temperature: 102 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: 0.0791
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No