Information card for entry 1512652

Structure parameters

• Formula: C84 H90 N12 O12 Y2
• Calculated formula: C84 H90 N12 O12 Y2
• SMILES: [Y]1234([O]=C(c5c(O2)n(nc5C)c2ccccc2)C(C)C)(Oc2n(nc(c2C(=[O]1)C(C)C)C)c1ccccc1)[O]([Y]125(Oc6n(nc(c6C(=[O]1)C(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)C(C)C)C)c1ccccc1)[O]3c1n(nc(c1C(=[O]5)C(C)C)C)c1ccccc1)c1n(nc(c1C(=[O]4)C(C)C)C)c1ccccc1
• Title of publication: Facile synthesis of rare-earth pyrazolonates by the reaction of rare-earth metals with 1-phenyl-3-methyl-4-isobutyryl-5-pyrazolone. Crystal structures of [Ln(PMIP)3]2 (Ln = Y, Gd, Tb, Er, Tm)
• Authors of publication: Anastasia V. Safronova; Leonid N. Bochkarev; Irina P. Malysheva; Evgenii V. Baranov
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 454 - 458
• a: 13.5571 ± 0.0004 Å
• b: 12.6809 ± 0.0004 Å
• c: 23.5668 ± 0.0007 Å
• α: 90°
• β: 92.739 ± 0.001°
• γ: 90°
• Cell volume: 4046.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No