Information card for entry 2202728

Structure parameters

• Common name: N-Ferrocenoyl-Glutamate-(OEt)2
• Formula: C20 H25 Fe N O5
• Calculated formula: C20 H25 Fe N O5
• SMILES: [Fe]12345678([c]9(C(=O)N[C@H](C(=O)OCC)CCC(=O)OCC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: <i>N</i>-Ferrocenoyl-labelled glutamate diethyl ester
• Authors of publication: Kraatz, Heinz-Bernhard; Sutherland, Todd C.; Appoh, Francis E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m1174 - m1175
• a: 11.414 ± 0.0003 Å
• b: 11.414 ± 0.0003 Å
• c: 26.7688 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3020.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes