Information card for entry 7119115

Structure parameters

• Formula: C45 H68 O3 S Sm2
• Calculated formula: C45 H68 O3 S Sm2
• 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: 10.7989 ± 0.0009 Å
• b: 23.324 ± 0.002 Å
• c: 18.592 ± 0.0016 Å
• α: 90°
• β: 106.381 ± 0.007°
• γ: 90°
• Cell volume: 4492.7 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0707
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No