Information card for entry 7037453

Structure parameters

• Chemical name: tris-((tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)-(mu2-chlorido)scandium)mu3-oxo-mu3-chloride
• Formula: C78 H84 Cl4 D18 N6 O P3 Sc3
• Calculated formula: C78 H84 Cl4 D18 N6 O P3 Sc3
• SMILES: [Sc]1234([Cl][Sc]567([Cl][Sc]8([O]25)([Cl]4)([Cl]16)[N](C(C)(C)C)=P(N8C(C)(C)C)(c1ccccc1)c1ccccc1)[N](C(C)(C)C)=P(N7C(C)(C)C)(c1ccccc1)c1ccccc1)[N](C(C)(C)C)=P(N3C(C)(C)C)(c1ccccc1)c1ccccc1.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H].c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H].c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H]
• Title of publication: Simple entry into N-tert-butyl-iminophosphonamide rare-earth metal alkyl and chlorido complexes.
• Authors of publication: Rufanov, Konstantin A.; Pruß, Noa K; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1525 - 1538
• a: 12.8438 ± 0.0004 Å
• b: 14.023 ± 0.0005 Å
• c: 24.5137 ± 0.0008 Å
• α: 80.619 ± 0.003°
• β: 79.875 ± 0.003°
• γ: 70.044 ± 0.003°
• Cell volume: 4060 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No