Information card for entry 7048064

Structure parameters

• Chemical name: Iron(II) bis(2,6-bis(pyrazol-1-yl)pyridine-4-carbothioamide) tetrafluorobroate
• Formula: C26 H26 B2 F8 Fe N14 O4 S2
• Calculated formula: C26 H26 B2 F8 Fe N14 O4 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: 51.605 ± 0.002 Å
• b: 8.3203 ± 0.0004 Å
• c: 16.7867 ± 0.0007 Å
• α: 90°
• β: 93.676 ± 0.007°
• γ: 90°
• Cell volume: 7192.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No