Information card for entry 4067230

Structure parameters

• Formula: C60 H86 N4 O2 Sm2
• Calculated formula: C60 H86 N4 O2 Sm2
• SMILES: [Sm]123456789%10(O[N]%11[Sm]%12%13%14%15%16%17%18%19([N]=%11CC=C)(O[N]1=[N]2CC=C)([c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)[c]1([c]%19([c]%18([c]%17([c]%161C)C)C)C)C)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C.c1ccc(cc1)C.c1cc(ccc1)C
• Title of publication: Facile Insertion of N2O into Metal‒Carbon Bonds of Metallocene Allyl Complexes to Form (RN2O)^-^ Ligands
• Authors of publication: Demir, Selvan; Montalvo, Elizabeth; Ziller, Joseph W.; Meyer, Gerd; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6608 - 6611
• a: 14.8358 ± 0.0006 Å
• b: 14.0396 ± 0.0005 Å
• c: 27.3264 ± 0.001 Å
• α: 90°
• β: 93.511 ± 0.001°
• γ: 90°
• Cell volume: 5681.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No