Information card for entry 7119120

Structure parameters

• Formula: C44 H66 N2 O8 Re2 Sm2
• Calculated formula: C44 H66 N2 O8 Re2 Sm2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Sm]167892345([N]#CC)(O[Re](=[O][Sm]2345%10%11%12%13([c]%14([c]5([c]4([c]3([c]2%14C)C)C)C)C)([N]#CC)(O[Re](=[O]9)(=O)=O)[c]2([c]%13([c]%12([c]%11([c]%102C)C)C)C)C)(=O)=O)[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C)C)C)C
• Title of publication: Samarocene oxide: from an undesired decomposition product to a new reagent
• Authors of publication: Christoph Schoo; Svetlana V. Klementyeva; Michael T. Gamer; Sergey N. Konchenko; Peter W. Roesky
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6654
• a: 16.207 ± 0.003 Å
• b: 14 ± 0.003 Å
• c: 21.465 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4870.4 ± 1.7 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 205 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No