Information card for entry 4077372

Structure parameters

• Formula: C33 H45 N2 O2 Y
• Calculated formula: C33 H45 N2 O2 Y
• SMILES: [Y]123456789([O]=C%10N(CCCCC%10)C(=N\c%10ccccc%10)\O1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)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: 10.0802 ± 0.0006 Å
• b: 20.5779 ± 0.0013 Å
• c: 15.0401 ± 0.0009 Å
• α: 90°
• β: 98.567 ± 0.001°
• γ: 90°
• Cell volume: 3084.9 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No