Information card for entry 7054804

Structure parameters

• Formula: C60 H90 O4 S2 Sm2
• Calculated formula: C60 H90 O4 S2 Sm2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Sm]167892345([O]=S(O[Sm]2345%10%11%12%13([c]%14([c]2([c]3([c]4([c]5%14C)C)C)C)C)([O]=S(O9)C2(C(=C(C(=C2C)C)C)C)C)[c]2([c]%10([c]%11([c]%12([c]%132C)C)C)C)C)C2(C(=C(C(=C2C)C)C)C)C)[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
• Title of publication: Dithionite and sulfinate complexes from the reaction of SO2with decamethylsamarocene
• Authors of publication: Klementyeva, Svetlana V.; Arleth, Nicholas; Meyer, Karsten; Konchenko, Sergey N.; Roesky, Peter W.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 7589
• a: 10.5471 ± 0.0005 Å
• b: 11.2905 ± 0.0006 Å
• c: 13.1499 ± 0.0006 Å
• α: 71.518 ± 0.004°
• β: 69.935 ± 0.004°
• γ: 87.015 ± 0.004°
• Cell volume: 1392.18 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No