Information card for entry 7244738

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: Clc1c(CCCC)c(Cl)c(S(=O)C)cc1S(=O)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: 9.4018 ± 0.0004 Å
• b: 9.7068 ± 0.0005 Å
• c: 16.7103 ± 0.0009 Å
• α: 79.588 ± 0.004°
• β: 76.006 ± 0.004°
• γ: 88.447 ± 0.004°
• Cell volume: 1455.16 ± 0.13 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No