Information card for entry 4077373

Structure parameters

• Formula: C31 H49 N2 O Y
• Calculated formula: C31 H49 N2 O Y
• SMILES: [Y]123456789(OC%10=[N]1CCCCC%10)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)([c]1([c]9([c]8([c]7([c]61C)C)C)C)C)C#[N]C(C)(C)C
• Title of publication: Organolanthanide-Based Coordination and Insertion Reactivity of the Anion Formed by Deprotonation of ε-Caprolactam
• Authors of publication: Evans, William J.; Fujimoto, Cy H.; Ziller, Joseph W.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 4529
• a: 10.561 ± 0.0011 Å
• b: 18.4443 ± 0.0019 Å
• c: 16.4911 ± 0.0017 Å
• α: 90°
• β: 106.588 ± 0.002°
• γ: 90°
• Cell volume: 3078.6 ± 0.6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.1053
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No