Information card for entry 4336205

Structure parameters

• Formula: C56 H56 B4 F16 Fe2 N16
• Calculated formula: C56 H56 B4 F16 Fe2 N16
• SMILES: [Fe]12345[n]6[n]7[Fe]89%10([n]%11ccccc%11C[NH]8Cc7n(N(c7ccccc7)c7ccccc7)c6C[NH]1Cc1[n]2cccc1)[n]1[n]5c(n(N(c2ccccc2)c2ccccc2)c1C[NH]9Cc1[n]%10cccc1)C[NH]4Cc1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Effect of N4-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands
• Authors of publication: Jonathan A. Kitchen; Juan Olguín; Rafal Kulmaczewski; Nicholas G. White; Victoria A. Milway; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11185 - 11199
• a: 11.604 ± 0.003 Å
• b: 20.012 ± 0.006 Å
• c: 27.927 ± 0.007 Å
• α: 90°
• β: 97.959 ± 0.014°
• γ: 90°
• Cell volume: 6423 ± 3 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 6
• 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: 0.1701
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No