Information card for entry 4086719

Structure parameters

• Formula: C42 H60 N6 O5 S5 Sn4
• Calculated formula: C42 H60 N6 O5 S5 Sn4
• SMILES: [Sn]1234S[Sn]56(S[Sn]78(S2)N(C(=O)[C@@H]([N]7=C(CC8(C)C)C)Cc2ccccc2)[N]3=C(C)CC4(C)C)S[Sn]23(S1)[N](=C(CC2(C)C)C)[C@@H](Cc1ccccc1)C(=O)N3[N]6=C(C)CC5(C)C.O.O.O
• Title of publication: Peptide-Functionalized Organotin Sulfide Clusters
• Authors of publication: Rinn, Niklas; Berndt, Jan-Philipp; Kreher, Annikka; Hrdina, Radim; Reinmuth, Matthias; Schreiner, Peter R.; Dehnen, Stefanie
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3215
• a: 11.1594 ± 0.0003 Å
• b: 18.4601 ± 0.0005 Å
• c: 32.6848 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6733.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No