Information card for entry 4342120

Structure parameters

• Chemical name: Bis-[2,6-di(indazol-2-yl)pyridine]iron(II) ditetrafluoroborate nitromethane solvate
• Formula: C40 H32 B2 F8 Fe N12 O4
• Calculated formula: C40 H32 B2 F8 Fe N12 O4
• SMILES: [Fe]1234([n]5c(cccc5n5[n]2c2ccccc2c5)n2[n]1c1ccccc1c2)[n]1c(cccc1n1[n]4c2ccccc2c1)n1[n]3c2ccccc2c1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(=O)=O.CN(=O)=O
• Title of publication: Iron(II) Complexes of Tridentate Indazolylpyridine Ligands: Enhanced Spin-Crossover Hysteresis and Ligand-Based Fluorescence.
• Authors of publication: Santoro, Amedeo; Kershaw Cook, Laurence J.; Kulmaczewski, Rafal; Barrett, Simon A.; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 682 - 693
• a: 14.0107 ± 0.0005 Å
• b: 20.1972 ± 0.0006 Å
• c: 14.1012 ± 0.0004 Å
• α: 90°
• β: 90.854 ± 0.003°
• γ: 90°
• Cell volume: 3989.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No