Information card for entry 4031913

Structure parameters

• Chemical name: 7,11,18,21-Tetrathiatrispiro[5.2.2.512.29.26]henicosane
• Formula: C17 H28 S4
• Calculated formula: C17 H28 S4
• SMILES: C12(CSC3(CCCCC3)SC1)CSC1(CCCCC1)SC2
• Title of publication: Molecular Rods Based on Oligo-spiro-thioketals.
• Authors of publication: Wessig, P.; Gerngroß, M; Freyse, D.; Bruhns, P.; Przezdziak, M.; Schilde, U.; Kelling, A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1125 - 1136
• a: 5.9887 ± 0.0002 Å
• b: 10.5588 ± 0.0003 Å
• c: 28.4505 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.02 ± 0.1 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No