Information card for entry 4072052

Structure parameters

• Formula: C29 H37 Y
• Calculated formula: C29 H37 Y
• SMILES: C[c]12[c]3(C)[c]4([Y]56789%10%1113([c]4([c]25C)C)([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[CH2]=[C]%10=C%11c1ccccc1)C
• Title of publication: Synthesis, Structure, and Reactivity of Rare-Earth Metallocene η3-Propargyl/Allenyl Complexes
• Authors of publication: Quiroga Norambuena, Victor F.; Heeres, André; Heeres, Hero J.; Meetsma, Auke; Teuben, Jan H.; Hessen, Bart
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5672
• a: 16.4646 ± 0.0009 Å
• b: 10.5009 ± 0.0006 Å
• c: 14.7315 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2547 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0685
• 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