Information card for entry 2012467

Structure parameters

• Formula: C18 H18 Fe N3 O8
• Calculated formula: C18 H18 Fe N3 O8
• SMILES: [Fe]1234([OH2])(OC(=O)C[N]1(CC(=O)O2)CC(=O)O3)[n]1cccc2ccc3ccc[n]4c3c12.O
• Title of publication: Aqua(nitrilotriacetato)(1,10-phenanthroline)iron(III) monohydrate: a seven-coordinate iron(III) complex
• Authors of publication: Yaoyu Feng,; Ong, Say-Leong; Hu, Jiangyong; Ng, Wun-Jern
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m34 - m35
• a: 11.7051 ± 0.0005 Å
• b: 8.0381 ± 0.0003 Å
• c: 19.8739 ± 0.0007 Å
• α: 90°
• β: 92.879 ± 0.002°
• γ: 90°
• Cell volume: 1867.51 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes