Information card for entry 4122662

Structure parameters

• Formula: C55 H95 As2 O S6 Sm3
• Calculated formula: C55 H95 As2 O S6 Sm3
• SMILES: [Sm]1234567([S]8[Sm]9%10%11%12%13%14([S]%15[Sm]%16%17%18%19%20([S]1[As]8%15)([S]%10[As]([S]29)[S]3%16)[c]1([c]%17([cH]%18[c]%19([cH]%201)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]%11([cH]%12[c]%13([cH]%141)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]4([cH]5[c]6([cH]71)C(C)(C)C)C(C)(C)C)C(C)(C)C.O1CCCC1
• Title of publication: Realgar as a Building Block for Lanthanide Clusters: Encapsulation of a Copper Cluster by a Lanthanide Cluster.
• Authors of publication: Arleth, Nicholas; Bestgen, Sebastian; Gamer, Michael T.; Roesky, Peter W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14023
• a: 14.0987 ± 0.0005 Å
• b: 28.9735 ± 0.0014 Å
• c: 16.6015 ± 0.0006 Å
• α: 90°
• β: 112.253 ± 0.003°
• γ: 90°
• Cell volume: 6276.4 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0632
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No