Information card for entry 4342125

Structure parameters

• Chemical name: Bis[2-(indazol-1-yl)-6-(pyrazol-1-y1l)pyridine]iron(II) ditetrafluoroborate nitromethane solvate
• Formula: C31 H25 B2 F8 Fe N11 O2
• Calculated formula: C31 H25 B2 F8 Fe N11 O2
• SMILES: [Fe]1234([n]5c(cccc5n5[n]2cc2ccccc52)n2[n]1ccc2)[n]1c(cccc1n1[n]4cc2ccccc12)n1[n]3ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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: 15.024 ± 0.0002 Å
• b: 12.6714 ± 0.0002 Å
• c: 17.1017 ± 0.0003 Å
• α: 90°
• β: 91.552 ± 0.001°
• γ: 90°
• Cell volume: 3254.54 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No