Information card for entry 2201076

Structure parameters

• Chemical name: Varacinium chloride
• Formula: C10 H14 Cl N O2 S5
• Calculated formula: C10 H14 Cl N O2 S5
• SMILES: [Cl-].S1SSSSc2c1c(cc(OC)c2OC)CC[NH3+]
• Title of publication: Varacinium chloride
• Authors of publication: Lee, Alex H. F.; Zhou, Zhongyuan; Li, Tianhu; Chan, Albert S. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o465 - o466
• a: 16.891 ± 0.003 Å
• b: 10.6971 ± 0.0016 Å
• c: 9.1959 ± 0.0013 Å
• α: 90°
• β: 101.673 ± 0.004°
• γ: 90°
• Cell volume: 1627.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.168
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes