Information card for entry 7017157

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-3-yl)pyridine]iron(II) ditetrafluoroborate tris-diethyl ether solvate
• Formula: C34 H48 B2 F8 Fe N10 O3
• Calculated formula: C34 H48 B2 F8 Fe N10 O3
• SMILES: [Fe]1234([n]5c(cccc5c5[n]2[nH]cc5)c2[n]1[nH]cc2)[n]1c(cccc1c1[n]4[nH]cc1)c1[n]3[nH]cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CCOCC.CCOCC.CCOCC
• Title of publication: Spin-crossover in [Fe(3-bpp)(2)][BF(4)](2) in different solvents - A dramatic stabilisation of the low-spin state in water.
• Authors of publication: Barrett, Simon A.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12021 - 12024
• a: 23.953 ± 0.005 Å
• b: 9.962 ± 0.002 Å
• c: 36.531 ± 0.007 Å
• α: 90°
• β: 103.25 ± 0.03°
• γ: 90°
• Cell volume: 8485 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No