Information card for entry 4126924

Structure parameters

• Formula: C51 H65 N2 O2 S2 Y
• Calculated formula: C51 H65 N2 O2 S2 Y
• SMILES: CC(C)c1cccc(c1[N]1=C(c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)[Y]1([O]1CCCC1)([O]1CCCC1)(Sc1ccccc1)Sc1ccccc1)C(C)C
• Title of publication: An Unprecedented Reaction Mode of phosphorus in phosphinidene rare-earth complex: a joint experimental-theoretical study.
• Authors of publication: Tian, Haiwen; Hong, Jianquan; Wang, Kai; Del Rosal, Iker; Maron, Laurent; Zhou, Xigeng; Zhang, Lixin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.088 ± 0.002 Å
• b: 20.287 ± 0.004 Å
• c: 20.271 ± 0.004 Å
• α: 90°
• β: 102.2 ± 0.03°
• γ: 90°
• Cell volume: 4858.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No