Information card for entry 7048067

Structure parameters

• Chemical name: N-methyl-2,6-bis(pyrazol-1-yl)pyridine-4-carbothioamide
• Formula: C13 H12 N6 S
• Calculated formula: C13 H12 N6 S
• 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: 6.4725 ± 0.0002 Å
• b: 13.6562 ± 0.0005 Å
• c: 31.8638 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.43 ± 0.17 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No