Information card for entry 7244741

Structure parameters

• Chemical name: 3-butyl-2,4-dichloro-1,5-bis(methylsulfinyl)benzene
• Formula: C12 H16 Cl2 O2 S2
• Calculated formula: C12 H16 Cl2 O2 S2
• SMILES: S(=O)(c1cc(S(=O)C)c(Cl)c(c1Cl)CCCC)C
• Title of publication: Synthesis and crystal structure of a sulphur-bridged molecular hoop consisting of 5,7,12,14-tetrathiapentacene
• Authors of publication: Ueda, Masafumi; Mazaki, Yasuhiro
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 10870 - 10874
• a: 9.1703 ± 0.0002 Å
• b: 14.5677 ± 0.0003 Å
• c: 22.803 ± 0.0005 Å
• α: 90°
• β: 99.171 ± 0.002°
• γ: 90°
• Cell volume: 3007.32 ± 0.11 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No