Information card for entry 2017901

Structure parameters

• Chemical name: 2-{[(Dodecylsulfanyl)carbonothioyl]sulfanyl}-2-methylpropanoic acid
• Formula: C17 H32 O2 S3
• Calculated formula: C17 H32 O2 S3
• SMILES: C(=O)(O)C(C)(C)SC(=S)SCCCCCCCCCCCC
• Title of publication: 2-{[(Dodecylsulfanyl)carbonothioyl]sulfanyl}-2-methylpropanoic acid: a chain of edge-fused <i>R</i>~2~^2^(8) and <i>R</i>~4~^4^(20) rings built from O—H···O and C—H···O hydrogen bonds
• Authors of publication: Zuluaga, Fabio; Grande, Carlos; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o627 - o630
• a: 6.775 ± 0.004 Å
• b: 6.924 ± 0.003 Å
• c: 22.815 ± 0.009 Å
• α: 84.69 ± 0.03°
• β: 84.73 ± 0.05°
• γ: 68.34 ± 0.04°
• Cell volume: 988.5 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes