Information card for entry 4084838

Structure parameters

• Formula: C34 H41.56 N2 Yb
• Calculated formula: C34 H41.558 N2 Yb
• SMILES: [Yb]123456789([n]%10ccc(c%11ccc%12c(N1C=CC%12=C)c%10%11)C)([c]1([c]5([c]2([c]3([c]41C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
• Title of publication: Carbon‒Hydrogen Bond Breaking and Making in the Open-Shell Singlet Molecule Cp*2Yb(4,7-Me2phen)
• Authors of publication: Nocton, Grégory; Booth, Corwin H.; Maron, Laurent; Ricard, Louis; Andersen, Richard A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6819
• a: 10.682 ± 0.002 Å
• b: 16.132 ± 0.003 Å
• c: 20.46 ± 0.004 Å
• α: 90°
• β: 95.181 ± 0.003°
• γ: 90°
• Cell volume: 3511.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No