Information card for entry 7128427

Structure parameters

• Common name: Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) ditetrafluoroborate methanol solvate
• Formula: C27 H28 B2 F8 Fe N12 O3
• Calculated formula: C27 H28 B2 F8 Fe N12 O3
• 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-].[B](F)(F)(F)[F-].CO
• 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: 8.2085 ± 0.0002 Å
• b: 38.9652 ± 0.0011 Å
• c: 10.8625 ± 0.0003 Å
• α: 90°
• β: 105.691 ± 0.003°
• γ: 90°
• Cell volume: 3344.85 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No