Information card for entry 4325084

Structure parameters

• Formula: C34 H50 Cl4 Fe2 N16 O3
• Calculated formula: C34 H50 Cl4 Fe2 N16 O3
• SMILES: [Fe]12345[n]6ccccc6C[NH]1Cc1[n]2[n]2[Fe]678([NH](Cc2n1N)Cc1[n]6cccc1)[n]1[n]5c(n(N)c1C[NH]7Cc1[n]8cccc1)C[NH]4Cc1[n]3cccc1.[Cl-].[Cl-].[Cl-].[Cl-].OC.OC.O
• Title of publication: Effect of Counteranion X on the Spin Crossover Properties of a Family of Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4
• Authors of publication: Jonathan A. Kitchen; Nicholas G. White; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4586 - 4597
• a: 11.598 ± 0.002 Å
• b: 13.741 ± 0.003 Å
• c: 15.781 ± 0.004 Å
• α: 64.688 ± 0.012°
• β: 87.483 ± 0.014°
• γ: 67.086 ± 0.012°
• Cell volume: 2071.3 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No