Information card for entry 2021125

Structure parameters

• Chemical name: Diaquapentakis[bis(2,6-diisopropylphenyl) phosphato]-μ-hydroxido-dilanthanum hexane disolvate
• Formula: C132 H203 La2 O23 P5
• Calculated formula: C132 H203 La2 O23 P5
• SMILES: [La]123([OH][La]4([O]=P(O2)(Oc2c(cccc2C(C)C)C(C)C)Oc2c(cccc2C(C)C)C(C)C)(OP(=[O]3)(Oc2c(cccc2C(C)C)C(C)C)Oc2c(cccc2C(C)C)C(C)C)([O]=P(O4)(Oc2c(cccc2C(C)C)C(C)C)Oc2c(cccc2C(C)C)C(C)C)OP(=O)(Oc2c(cccc2C(C)C)C(C)C)Oc2c(cccc2C(C)C)C(C)C)([OH2])([OH2])[O]=P(O1)(Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C.CCCCCC.CCCCCC
• Title of publication: Dinuclear neodymium and lanthanum bis(2,6-diisopropylphenyl) phosphate complexes bearing a hydroxide ligand: catalytic activity of the Nd complex in 1,3-diene polymerization
• Authors of publication: Minyaev, Mikhail E.; Korchagina, Sof'ya A.; Tavtorkin, Alexander N.; Churakov, Andrei V.; Nifant'ev, Ilya E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 27.4921 ± 0.0013 Å
• b: 16.9467 ± 0.0008 Å
• c: 30.909 ± 0.0015 Å
• α: 90°
• β: 106.801 ± 0.001°
• γ: 90°
• Cell volume: 13785.8 ± 1.1 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: 0.0832
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes