Information card for entry 4077369

Structure parameters

• Formula: C36 H48 N2 O2 Y2
• Calculated formula: C36 H48 N2 O2 Y2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Y]16789%102345([c]2([cH]1[cH]6[cH]%10[cH]92)C)[N]1=C([O]7[Y]234567%10%11%12([c]9([cH]5[cH]4[cH]3[cH]29)C)([c]2([cH]6[cH]7[cH]%11[cH]%122)C)[N]2=C([O]8%10)CCCCC2)CCCCC1)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: 12.2124 ± 0.0006 Å
• b: 11.1331 ± 0.0005 Å
• c: 12.7269 ± 0.0006 Å
• α: 90°
• β: 107.394 ± 0.001°
• γ: 90°
• Cell volume: 1651.25 ± 0.13 ų
• Cell temperature: 158 K
• Ambient diffraction temperature: 158 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: 0.0296
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No