Information card for entry 7128420

Structure parameters

• Chemical name: Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) ditetrafluoroborate bis-nitromethane solvate
• Formula: C28 H30 B2 F8 Fe N14 O6
• Calculated formula: C28 H30 B2 F8 Fe N14 O6
• SMILES: [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)NC(=O)C)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)NC(=O)C)n1[n]3ccc1.[B](F)(F)(F)[F-].CN(=O)=O.[B](F)(F)(F)[F-].CN(=O)=O
• Title of publication: The number and shape of lattice solvent molecules controls spin-crossover in an isomorphous series of crystalline solvate salts.
• Authors of publication: Berdiell, Izar Capel; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 53
• Pages of publication: 6566 - 6569
• a: 20.7377 ± 0.0003 Å
• b: 8.8852 ± 0.0002 Å
• c: 19.6895 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3627.96 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No