Information card for entry 7004759

Structure parameters

• Formula: C74 H98 Br6 N8 S12 Sn3
• Calculated formula: C74 H98 Br6 N8 S12 Sn3
• SMILES: C12=[S][Sn]3(c4ccccc4)(S2)(c2ccccc2)SC(=[S]3)N(CCN2CCN(C3=[S][Sn]4(c5ccccc5)(SC(=[S]4)N(CCN(CCN1C(C)C)CCN(C1=[S][Sn]4(c5ccccc5)(S1)(c1ccccc1)SC(=[S]4)N(CC2)C(C)C)C(C)C)C(C)C)(c1ccccc1)S3)C(C)C)C(C)C.BrC(Br)Br.BrC(Br)Br
• Title of publication: Self-assembly of diphenyltin(iv) and tris-dithiocarbamate ligands to racemic trinuclear cavitands and capsules
• Authors of publication: Reyes-Martínez, Reyna; García, Patricia García y; López-Cardoso, Marcela; Höpfl, Herbert; Tlahuext, Hugo
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6624 - 6627
• a: 16.423 ± 0.005 Å
• b: 16.423 ± 0.005 Å
• c: 59.95 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14003 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No