Information card for entry 7005247

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-1-yl)pyridine]iron(II) ditetrafluoroborate
• Formula: C22 H18 B2 F8 Fe N10
• Calculated formula: C22 H18 B2 F8 Fe N10
• SMILES: [Fe]1234([n]5c(cccc5n5[n]2ccc5)n2[n]1ccc2)[n]1c(cccc1n1[n]4ccc1)n1[n]3ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Anion doping as a probe of cooperativity in the molecular spin-crossover compound [FeL2][BF4]2 (L = 2,6-di{pyrazol-1-yl}pyridine).
• Authors of publication: Carbonera, Chiara; Kilner, Colin A.; Létard, Jean-François; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 13
• Pages of publication: 1284 - 1292
• a: 8.4966 ± 0.0007 Å
• b: 8.5537 ± 0.0006 Å
• c: 18.43 ± 0.0015 Å
• α: 90°
• β: 98.353 ± 0.004°
• γ: 90°
• Cell volume: 1325.23 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No