Information card for entry 7247665

Structure parameters

• Chemical name: Tin(IV) dodecanethiolate
• Formula: C48 H100 S4 Sn
• Calculated formula: C48 H100 S4 Sn
• SMILES: [Sn](SCCCCCCCCCCCC)(SCCCCCCCCCCCC)(SCCCCCCCCCCCC)SCCCCCCCCCCCC
• Title of publication: Long-chain tin(iv) alkanethiolates (Sn(SCnH2n+1)4, n ≥ 12) with the coexistence of trans and gauche S–C bonds: a class of lamellar van der Waals molecular crystals
• Authors of publication: Wang, Tingting; Wan, Yixin; Yu, Nan; Gu, Kewei; Lu, Zhiwei; Wang, Junli
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 41
• Pages of publication: 5782 - 5786
• a: 71.41 ± 0.1 Å
• b: 8.12 ± 0.011 Å
• c: 9.297 ± 0.014 Å
• α: 90°
• β: 91.38 ± 0.04°
• γ: 90°
• Cell volume: 5389 ± 13 ų
• Cell temperature: 160.15 K
• Ambient diffraction temperature: 160.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2569
• Residual factor for significantly intense reflections: 0.2477
• Weighted residual factors for significantly intense reflections: 0.5687
• Weighted residual factors for all reflections included in the refinement: 0.5722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No