Information card for entry 7054805

Structure parameters

• Formula: C94 H136 O12 S6 Sm4
• Calculated formula: C94 H136 O12 S6 Sm4
• SMILES: [c]12([c]3([Sm]456789%102([c]1([c]8(C)[c]3%10C)C)([O]=S1S(O4)=[O]2[Sm]348%10%11%12(O1)([O]1=S%13O[Sm]%14%15%16%17%18%19%20%21([c]%22([c]%14([c]%15(C)[c]%20([c]%16%22C)C)C)C)([O]=S%13O[Sm]%13%14%15%1621([O]=S(O4)C1(C(=C(C(=C1C)C)C)C)C)(OS(=[O]3)C1(C(=C(C(=C1C)C)C)C)C)[c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)[c]1([c]%21([c]%19([c]%18([c]%171C)C)C)C)C)[c]1([c]8([c]%10([c]%11([c]%121C)C)C)C)C)[c]1([c]9([c]7([c]6([c]51C)C)C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)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: 12.415 ± 0.002 Å
• b: 12.471 ± 0.003 Å
• c: 17.87 ± 0.003 Å
• α: 97.595 ± 0.016°
• β: 101.297 ± 0.015°
• γ: 112.448 ± 0.015°
• Cell volume: 2441.3 ± 0.9 ų
• Cell temperature: 100 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: 0.1352
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No