Information card for entry 7247667

Structure parameters

• Chemical name: Tin(IV) hexadecanethiolate
• Formula: C64 H132 S4 Sn
• Calculated formula: C64 H132 S4 Sn
• SMILES: [Sn](SCCCCCCCCCCCCCCCC)(SCCCCCCCCCCCCCCCC)(SCCCCCCCCCCCCCCCC)SCCCCCCCCCCCCCCCC
• 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: 45.6447 ± 0.0014 Å
• b: 8.1335 ± 0.0003 Å
• c: 9.3171 ± 0.0003 Å
• α: 90°
• β: 92.133 ± 0.003°
• γ: 90°
• Cell volume: 3456.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No