Information card for entry 2015633

Structure parameters

• Chemical name: Bis[bis(2-pyridylcarbonyl)aminato]iron(III) perchlorate acetonitrile disolvate
• Formula: C28 H22 Cl Fe N8 O8
• Calculated formula: C28 H22 Cl Fe N8 O8
• SMILES: [Fe]1234([n]5ccccc5C(=O)N1C(=O)c1[n]2cccc1)[n]1ccccc1C(=O)N3C(=O)c1[n]4cccc1.N#CC.N#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Bis[bis(2-pyridylcarbonyl)aminato]iron(III) perchlorate acetonitrile disolvate
• Authors of publication: Kooijman, Huub; Tanase, Stefania; Bouwman, Elisabeth; Reedijk, Jan; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m510 - m512
• a: 12.8 ± 0.002 Å
• b: 16.565 ± 0.003 Å
• c: 14.895 ± 0.002 Å
• α: 90°
• β: 113.356 ± 0.016°
• γ: 90°
• Cell volume: 2899.4 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0645
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes