Information card for entry 7705414

Structure parameters

• Chemical name: SKR569.1
• Formula: C24 H16 Cl2 Fe N12 O8
• Calculated formula: C24 H16 Cl2 Fe N12 O8
• SMILES: [Fe]1234([n]5c(cc(C#N)cc5n5[n]2ccc5)n2[n]4ccc2)[n]2c(n4[n]1ccc4)cc(cc2n1ccc[n]31)C#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Bistable spin-crossover in a new series of [Fe(BPP-R)₂]²⁺ (BPP = 2,6-bis(pyrazol-1-yl)pyridine; R = CN) complexes.
• Authors of publication: Senthil Kumar, Kuppusamy; Del Giudice, Nicolas; Heinrich, Benoît; Douce, Laurent; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 40
• Pages of publication: 14258 - 14267
• a: 17.194 ± 0.015 Å
• b: 8.726 ± 0.008 Å
• c: 19.187 ± 0.006 Å
• α: 90°
• β: 90.4°
• γ: 90°
• Cell volume: 2879 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No