Information card for entry 4063674

Structure parameters

• Formula: C74 H81 Lu N4 P2
• Calculated formula: C74 H81 Lu N4 P2
• SMILES: [Lu]12([N](c3ccc(C(C)C)cc3)=P(c3c4c(c5c(c(cc(c5)C)P(c5ccccc5)(=[N]2c2ccc(cc2)C(C)C)c2ccccc2)n14)cc(c3)C)(c1ccccc1)c1ccccc1)Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 32.99 ± 0.003 Å
• b: 23.689 ± 0.002 Å
• c: 23.446 ± 0.002 Å
• α: 90°
• β: 104.058 ± 0.001°
• γ: 90°
• Cell volume: 17774 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No