Information card for entry 2008789

Structure parameters

• Common name: N-Ferrocenoyl glycine benzyl ester
• Chemical name: N-Ferrocenoyl glycine benzyl ester
• Formula: C20 H19 Fe N O3
• Calculated formula: C20 H19 Fe N O3
• SMILES: [Fe](C1(C(=O)NCC(=O)OCc2ccccc2)C=CC=C1)C1C=CC=C1
• Title of publication: Intramolecular C—H···O and intermolecular N—H···O and C—H···O interactions in <i>N</i>-ferrocenoylglycine benzyl ester, an effective dihydrogen phosphate anion sensing agent
• Authors of publication: Gallagher, John F.; Kenny, Peter T.M.; Sheehy, Michael J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1257 - 1260
• a: 7.9167 ± 0.0007 Å
• b: 22.1936 ± 0.0016 Å
• c: 9.9382 ± 0.0011 Å
• α: 90°
• β: 96.612 ± 0.011°
• γ: 90°
• Cell volume: 1734.5 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0703
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No