Information card for entry 2241492

Structure parameters

• Chemical name: 1,3-Bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene
• Formula: C30 H20 O2 S2
• Calculated formula: C30 H20 O2 S2
• SMILES: S(c1ccc(C#Cc2cc(c3cccccc23)C#Cc2ccc(SC(=O)C)cc2)cc1)C(=O)C
• Title of publication: Crystal structure of 1,3-bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene
• Authors of publication: Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1099 - o1100
• a: 13.7674 ± 0.0003 Å
• b: 8.9849 ± 0.0002 Å
• c: 19.7586 ± 0.0004 Å
• α: 90°
• β: 104.022 ± 0.001°
• γ: 90°
• Cell volume: 2371.29 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes