Information card for entry 1516989

Structure parameters

• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: O=C(C=c1[nH]c2c(cc1)cccc2)C.O
• Title of publication: Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn
• Authors of publication: Markus Graser; Holger Kopacka; Klaus Wurst; Thomas Muller; Benno Bildstein
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 401
• Pages of publication: 38 - 49
• a: 4.5421 ± 0.0002 Å
• b: 12.455 ± 0.0007 Å
• c: 18.85 ± 0.0009 Å
• α: 90°
• β: 90.625 ± 0.003°
• γ: 90°
• Cell volume: 1066.32 ± 0.09 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No