Information card for entry 4000007

Structure parameters

• Formula: C30 H46 O3 S
• Calculated formula: C30 H46 O3 S
• SMILES: CCCCCCCCCCC#CC#CCCCCCCCCCOS(=O)(=O)c1ccc(cc1)C
• Title of publication: Macroscopic Helical and Cylindrical Morphologies from Achiral 1,3-Diynes
• Authors of publication: Lindsell, W. Edward; Preston, Peter N.; Seddon, John M.; Rosair, Georgina M.; Woodman, Thomas A. J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1572 - 1576
• a: 5.973 ± 0.001 Å
• b: 8.069 ± 0.001 Å
• c: 29.524 ± 0.003 Å
• α: 95.02 ± 0.01°
• β: 93.26 ± 0.01°
• γ: 97.48 ± 0.01°
• Cell volume: 1402.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No