Information card for entry 4063675

Structure parameters

• Formula: C91 H112 Lu N5 P2
• Calculated formula: C91 H112 Lu N5 P2
• SMILES: [Lu]12([N](=P(c3c4c(c5c(c(cc(c5)C)P(c5ccccc5)(c5ccccc5)=[N]1c1ccc(cc1)C(C)C)n24)cc(c3)C)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)C)(Nc1c(cc(cc1C(C)C)C(C)C)C(C)C)Nc1c(cc(cc1C(C)C)C(C)C)C(C)C.CCCCC
• Title of publication: Kinetic and Mechanistic Investigation of Metallacycle Ring Opening in an Ortho-Metalated Lutetium Aryl Complex
• Authors of publication: Johnson, Kevin R. D.; Hayes, Paul G.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 58
• a: 14.357 ± 0.002 Å
• b: 16.959 ± 0.003 Å
• c: 17.593 ± 0.003 Å
• α: 85.737 ± 0.002°
• β: 74.59 ± 0.002°
• γ: 77.178 ± 0.002°
• Cell volume: 4026 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1609
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No