Information card for entry 7204030

Structure parameters

• Formula: C13 H17 N O2 S2
• Calculated formula: C13 H16 N O2 S2
• SMILES: S1CCN(CCSCC1)C(=O)c1ccc(O)cc1
• Title of publication: Formation of columnar hexagonal mesophases near room temperature from functionalised [9]aneNS2 (1,4-dithia-7-azacyclononane)
• Authors of publication: Blake, Alexander J.; Bruce, Duncan W.; Danks, Jonathan P.; Fallis, Ian A.; Guillon, Daniel; Ross, Steven A.; Richtzenhain, Heiko; Schröder, Martin
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1011
• a: 13.167 ± 0.002 Å
• b: 13.969 ± 0.006 Å
• c: 14.443 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2656.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.187
• Weighted residual factors for significantly intense reflections: 0.1545
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No