Information card for entry 5000343

Structure parameters

• Formula: C22 H18 Fe2 N8 O13
• Calculated formula: C22 H18 Fe2 N8 O13
• SMILES: [Fe]1234(O[Fe]567([n]8c(CCc9cccc(c%10[n]1cccc%10)[n]29)cccc8c1cccc[n]16)(ON(=[O]5)=O)ON(=[O]7)=O)(ON(=[O]4)=O)ON(=[O]3)=O
• Title of publication: Dinuclear and hexanuclear iron(III) carboxylate clusters with a bis(bipyridine) ligand: supramolecular aggregation of [Fe2O2] units to give a [Fe6O6] ladder structure †
• Authors of publication: Seddon, Elisa J.; Yoo, Jae; Folting, Kirsten; Huffman, John C.; Hendrickson, David N.; Christou, George
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3640
• a: 8.759 ± 0.002 Å
• b: 18.811 ± 0.006 Å
• c: 16.618 ± 0.005 Å
• α: 90°
• β: 104.75 ± 0.015°
• γ: 90°
• Cell volume: 2647.8 ± 1.3 ų
• Cell temperature: 107 K
• Ambient diffraction temperature: 107 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9517
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No