Information card for entry 7119118

Structure parameters

• Formula: C50 H70 N2 O4 S Sm2
• Calculated formula: C50 H70 N2 O4 S Sm2
• SMILES: [Sm]123456789([O]=S%10(=[O][Sm]%11%12%13%14%15%16%17%18(O%10)([n]%10ccccc%10)([c]%10([c]%14(C)[c]%13(C)[c]%12([c]%10%17C)C)C)[c]%10([c]%15(C)[c]%16([c]%18([c]%11%10C)C)C)C)O1)([n]1ccccc1)([c]1([c]3([c]2([c]4(C)[c]71C)C)C)C)[c]1([c]8(C)[c]5(C)[c]9([c]61C)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: 16.952 ± 0.003 Å
• b: 13.879 ± 0.003 Å
• c: 20.819 ± 0.004 Å
• α: 90°
• β: 90.81 ± 0.03°
• γ: 90°
• Cell volume: 4897.7 ± 1.7 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 6
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No