Information card for entry 4343278

Structure parameters

• Chemical name: Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) diperchlorate
• Formula: C24 H22 Cl2 Fe N10 O8
• Calculated formula: C24 H22 Cl2 Fe N10 O8
• SMILES: [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)C)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)C)n1[n]3ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Unexpected Spin-Crossover and a Low-Pressure Phase Change in an Iron(II)/Dipyrazolylpyridine Complex Exhibiting a High-Spin Jahn-Teller Distortion.
• Authors of publication: Kershaw Cook, Laurence J.; Thorp-Greenwood, Flora L; Comyn, Tim P.; Cespedes, Oscar; Chastanet, Guillaume; Halcrow, Malcolm A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6319 - 6330
• a: 8.4719 ± 0.0003 Å
• b: 8.5349 ± 0.0003 Å
• c: 39.1597 ± 0.0012 Å
• α: 90°
• β: 91.01 ± 0.003°
• γ: 90°
• Cell volume: 2831.07 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No