Information card for entry 4135024

Structure parameters

• Formula: C51 H71 N P3 Sc
• Calculated formula: C51 H71 N P3 Sc
• SMILES: [Sc]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCC
• Title of publication: Tebbe-like and Phosphonioalkylidene and -alkylidyne Complexes of Scandium.
• Authors of publication: Zatsepin, Pavel; Lee, Eunji; Gu, Jun; Gau, Michael R.; Carroll, Patrick J.; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 12.5485 ± 0.0005 Å
• b: 12.7502 ± 0.0005 Å
• c: 15.2081 ± 0.0006 Å
• α: 83.649 ± 0.002°
• β: 86.788 ± 0.002°
• γ: 85.681 ± 0.002°
• Cell volume: 2408.64 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0686
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No