Information card for entry 7050960

Structure parameters

• Chemical name: 2,2'-Dimethyl-2,2'-bi-1,3-dithiolanyl
• Formula: C8 H14 S4
• Calculated formula: C8 H14 S4
• SMILES: S1C(SCC1)(C)C1(SCCS1)C
• Title of publication: Gauche/trans equilibria of 2,2'-bi-1,3-dioxolanyl, 2,2'-dimethyl-2,2'-bi-1,3-dioxolanyl, 2,2'-bi-1,3-dithiolanyl and 2,2'-dimethyl-2,2'-bi-1,3-dithiolanyl in different media–theory and experiment
• Authors of publication: Chen, Wang; Lam, Yu-Lin; Wong, Ming Wah; Huang, Hsing Hua; Liang, Eping
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1686 - 1692
• a: 6.486 ± 0.006 Å
• b: 7.358 ± 0.007 Å
• c: 12.386 ± 0.012 Å
• α: 101.2 ± 0.02°
• β: 95.68 ± 0.02°
• γ: 106.4 ± 0.02°
• Cell volume: 548.8 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No