Information card for entry 1512653

Structure parameters

• Formula: C84 H90 Gd2 N12 O12
• Calculated formula: C84 H90 Gd2 N12 O12
• SMILES: [Gd]1234([O]=C(c5c(O1)n(nc5C)c1ccccc1)C(C)C)([O]=C(c1c(O2)n(nc1C)c1ccccc1)C(C)C)[O]([Gd]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: 13.629 ± 0.0011 Å
• b: 12.6321 ± 0.001 Å
• c: 23.64 ± 0.002 Å
• α: 90°
• β: 93.724 ± 0.002°
• γ: 90°
• Cell volume: 4061.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No