Information card for entry 7201125

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: c1ccccc1C1=NOC(=O)/C1=C(C(C)C)\O
• Title of publication: 3-Phenyl-4-acyl-5-isoxazolonate complex of Tb3+ doped into poly-β-hydroxybutyrate matrix as a promising light-conversion molecular device
• Authors of publication: Biju, Silvanose; Reddy, M. L. P.; Cowley, Alan H.; Vasudevan, Kalyan V.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 29
• Pages of publication: 5179
• a: 16.244 ± 0.005 Å
• b: 8.813 ± 0.005 Å
• c: 16.888 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2417.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No