Information card for entry 7025059

Structure parameters

• Formula: C34 H36 Fe N2 O10 P
• Calculated formula: C34 H36 Fe N2 O10 P
• SMILES: C1(=O)C[C@H]2C(=O)O[Fe]345(O1)[NH]2CC[NH]3[C@@H](CC(=O)O4)C(=O)O5.c1c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1.O.O
• 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: 12.8761 ± 0.0003 Å
• b: 17.2456 ± 0.0004 Å
• c: 7.4186 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.35 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No