Information card for entry 7128428

Structure parameters

• Chemical name: Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) ditetrafluoroborate propionitrile solvate
• Formula: C29 H29 B2 F8 Fe N13 O2
• Calculated formula: C29 H29 B2 F8 Fe N13 O2
• 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-].CCC#N
• 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: 8.2658 ± 0.0005 Å
• b: 12.3645 ± 0.001 Å
• c: 17.5585 ± 0.0011 Å
• α: 83.555 ± 0.006°
• β: 79.079 ± 0.005°
• γ: 84.39 ± 0.006°
• Cell volume: 1745.5 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No