Information card for entry 1514960

Structure parameters

• Chemical name: Bis[2,6-bis(5-methylpyrazol-3-yl)pyridine]iron(II) ditetrafluoroborate dihydrate
• Formula: C26 H30 B2 F8 Fe N10 O2
• Calculated formula: C26 H30 B2 F8 Fe N10 O2
• SMILES: c12cccc3[n]2[Fe]24([n]5c1cc(C)[nH]5)([n]1c3cc(C)[nH]1)[n]1c(cccc1c1cc(C)[nH][n]41)c1cc(C)[nH][n]21.O.[B](F)(F)(F)[F-].O.[B](F)(F)(F)[F-]
• Title of publication: An iron(ii) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis
• Authors of publication: Roberts, Thomas D.; Tuna, Floriana; Malkin, Tamsin L.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 349
• a: 13.7494 ± 0.0019 Å
• b: 13.7494 ± 0.0019 Å
• c: 35.336 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6680.1 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No