Information card for entry 7705413

Structure parameters

• Chemical name: SKR568-1rod
• Formula: C26 H19 B2 F8 Fe N13
• Calculated formula: C26 H19 B2 F8 Fe N13
• SMILES: [Fe]1234([n]5c(n6[n]1ccc6)cc(C#N)cc5n1[n]3ccc1)[n]1c(n3[n]2ccc3)cc(cc1n1[n]4ccc1)C#N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• 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: 8.391 ± 0.0013 Å
• b: 10.3946 ± 0.0004 Å
• c: 36.317 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3167.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No