Information card for entry 7247666

Structure parameters

• Chemical name: Tin(IV) tetradecanethiolate
• Formula: C56 H116 S4 Sn
• Calculated formula: C56 H116 S4 Sn
• SMILES: [Sn](SCCCCCCCCCCCCCC)(SCCCCCCCCCCCCCC)(SCCCCCCCCCCCCCC)SCCCCCCCCCCCCCC
• 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: 81.184 ± 0.004 Å
• b: 7.8878 ± 0.0004 Å
• c: 9.253 ± 0.0005 Å
• α: 90°
• β: 91.117 ± 0.001°
• γ: 90°
• Cell volume: 5924.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0639
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No