Information card for entry 7048070

Structure parameters

• Formula: C27 H27 B2 F8 Fe N13 O2 S2
• Calculated formula: C27 H27 B2 F8 Fe N13 O2 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: 8.2211 ± 0.0003 Å
• b: 40.87 ± 0.0018 Å
• c: 10.7721 ± 0.0004 Å
• α: 90°
• β: 94.349 ± 0.007°
• γ: 90°
• Cell volume: 3609 ± 0.2 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No