Information card for entry 7228716

Structure parameters

• Formula: C7 H6 As Cl S2
• Calculated formula: C7 H6 As Cl S2
• SMILES: [As]1(Sc2cc(ccc2S1)C)Cl
• Title of publication: Supramolecular Aggregation in Dithia-arsoles: Chlorides, Cations and N-centered Paddlewheels
• Authors of publication: Tran, Thao Thi-Phuong; Ould, Darren; Wilkins, Lewis; Wright, Dominic S.; Melen, Rebecca; Rawson, Jeremy Michael
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 6.0319 ± 0.0005 Å
• b: 15.6876 ± 0.0014 Å
• c: 9.6731 ± 0.0006 Å
• α: 90°
• β: 90.601 ± 0.008°
• γ: 90°
• Cell volume: 915.28 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No