Information card for entry 7115672

Structure parameters

• Formula: C84 H118 Cl2 Cu2 O8 P2 S14 Sn10
• Calculated formula: C84 H118 Cl2 Cu2 O8 P2 S14 Sn10
• SMILES: C1(C)(CC(C)=[O][Sn@]231[S]1[Cu@@]4([P](c5ccccc5)(c5ccccc5)c5ccccc5)[S]5[Sn@@]6(C(C)(C)CC(=O)C)[S]7[Cu@]([P](c8ccccc8)(c8ccccc8)c8ccccc8)([S]([Sn@]1(S2)C(C)(C)CC(=O)C)[Sn@@]4(S[Sn@@]17(C(C)(C)CC(C)=[O]1)S6)Cl)[Sn@@]5(S3)Cl)C.O=C(CC(C)(C)[Sn]12S[Sn](S1)(C(C)(C)CC(=O)C)S[Sn]1(S[Sn](S2)(S1)C(C)(C)CC(=O)C)C(C)(C)CC(=O)C)C
• Title of publication: Bronze, silver and gold: functionalized group 11 organotin sulfide clusters
• Authors of publication: Jens P. Eussner; Stefanie Dehnen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11385
• a: 12.4911 ± 0.001 Å
• b: 15.09 ± 0.0013 Å
• c: 15.4207 ± 0.0011 Å
• α: 91.029 ± 0.006°
• β: 102.416 ± 0.006°
• γ: 101.294 ± 0.006°
• Cell volume: 2778.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No