Information card for entry 2021112

Structure parameters

• Chemical name: Tris[bis(2,6-diisopropylphenyl) phosphato-κ<i>O</i>]pentakis(methanol-κ<i>O</i>)neodymium methanol monosolvate
• Formula: C78 H126 Nd O18 P3
• Calculated formula: C78 H126 Nd O18 P3
• Title of publication: Isomorphous rare-earth tris[bis(2,6-diisopropylphenyl) phosphate] complexes and their catalytic properties in 1,3-diene polymerization and in the inhibited oxidation of polydimethylsiloxane
• Authors of publication: Minyaev, Mikhail E.; Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Bondarenko, Galina N.; Churakov, Andrei V.; Nifant'ev, Ilya E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 590 - 598
• a: 23.5159 ± 0.0008 Å
• b: 10.6376 ± 0.0004 Å
• c: 33.6934 ± 0.0012 Å
• α: 90°
• β: 92.038 ± 0.001°
• γ: 90°
• Cell volume: 8423.2 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes