Information card for entry 7201126

Structure parameters

• Formula: C41 H44 N3 O11 Tb
• Calculated formula: C41 H44 N3 O11 Tb
• SMILES: C1(c2c(O[Tb]34([O]=1)(Oc1c(C(C(C)C)=[O]3)c(c3ccccc3)no1)(Oc1c(C(C(C)C)=[O]4)c(c3ccccc3)no1)([OH2])[OH]CC)onc2c1ccccc1)C(C)C
• 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: 8.756 ± 0.001 Å
• b: 38.268 ± 0.003 Å
• c: 12.162 ± 0.002 Å
• α: 90°
• β: 96.327 ± 0.008°
• γ: 90°
• Cell volume: 4050.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No