Information card for entry 7025058

Structure parameters

• Formula: C10 H16 Fe N3 O8
• Calculated formula: C10 H16 Fe N3 O8
• SMILES: C1(=O)C[C@H]2C(=O)O[Fe]345([NH]2CC[NH]3[C@@H](CC(=O)O4)C(=O)O5)O1.[NH4+]
• Title of publication: Organic-soluble optically pure anionic metal complexes PPh4[M(III)(S,S-EDDS)].2H2O (M = Fe, Co, Cr).
• Authors of publication: Chmel, Nikola Paul; Howson, Suzanne E.; Allan, Laura E. N.; Barker, James; Clarkson, Guy J.; Turner, Scott S.; Scott, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2919 - 2927
• a: 9.504 ± 0.004 Å
• b: 9.504 ± 0.004 Å
• c: 27.012 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2113 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No