Information card for entry 4115120

Structure parameters

• Formula: C34 H38 S6
• Calculated formula: C34 H38 S6
• SMILES: S1C#CC#CSCCCCCSC#CC#CSCCCCCSC#CC#CSCCCCC1.Cc1ccccc1
• Title of publication: Nanotube Formation Favored by Chalcogen-Chalcogen Interactions
• Authors of publication: Daniel B. Werz; Rolf Gleiter; Frank Rominger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10638 - 10639
• a: 9.6703 ± 0.0001 Å
• b: 14.3531 ± 0.0001 Å
• c: 14.6377 ± 0.0002 Å
• α: 114.018 ± 0.001°
• β: 102.792 ± 0.001°
• γ: 102.077 ± 0.001°
• Cell volume: 1704.47 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No