Information card for entry 1554951

Structure parameters

• Formula: C24 H24 O2 S2
• Calculated formula: C24 H24 O2 S2
• SMILES: c1(c2c(c3c1cc(ccc3)C(C)C)cc(s2)c1sccc1)C(=O)OCCCC
• Title of publication: Synthesis of azuleno[2,1-b]thiophenes by cycloaddition of azulenylalkynes with elemental sulfur and their structural, optical and electrochemical properties
• Authors of publication: Shoji, Taku; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Endo, Yuya; Nagahata, Tatsuki; Mori, Shigeki; Okujima, Tetsuo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2801
• a: 23.8323 ± 0.0016 Å
• b: 5.5909 ± 0.0004 Å
• c: 15.658 ± 0.0011 Å
• α: 90°
• β: 103.617 ± 0.007°
• γ: 90°
• Cell volume: 2027.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No