Information card for entry 4080227

Structure parameters

• Formula: C92 H88 La Na O13
• Calculated formula: C92 H88 La Na O13
• SMILES: C1(=[O][La]23456(O1)([O]([Na]1(O(C)CC[O]1C)([O]2=C(O3)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(O5)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=[O]4)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O](C)CC[O]6C)C(c1ccccc1)(c1ccccc1)c1ccccc1.C1OCCC1
• 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: 14.9186 ± 0.0008 Å
• b: 35.9032 ± 0.0019 Å
• c: 15.4383 ± 0.0008 Å
• α: 90°
• β: 110.87 ± 0.001°
• γ: 90°
• Cell volume: 7726.6 ± 0.7 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: 0.095
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No