Information card for entry 4080226

Structure parameters

• Formula: C120 H116 Na Nd O15
• Calculated formula: C120 H116 Na Nd O15
• SMILES: [O]1=C([O][Nd]23451([O](=C([O]2)C(c1ccccc1)(c1ccccc1)c1ccccc1)[Na]([O]3C(=[O]4)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(O5)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.C1CCCO1
• Title of publication: Di- and Triphenylacetates of Lanthanum and Neodymium. Synthesis, Structural Diversity, and Application in Diene Polymerization
• Authors of publication: Roitershtein, Dmitrii M.; Vinogradov, Alexander A.; Vinogradov, Alexei A.; Lyssenko, Konstantin A.; Nelyubina, Yulia V.; Anan’ev, Ivan V.; Nifant’ev, Ilya E.; Yakovlev, Vladimir A.; Kostitsyna, Natalya N.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1272
• a: 14.382 ± 0.003 Å
• b: 18.59 ± 0.004 Å
• c: 18.617 ± 0.004 Å
• α: 100.38 ± 0.03°
• β: 93.86 ± 0.03°
• γ: 91.82 ± 0.03°
• Cell volume: 4880 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No