Information card for entry 2204882

Structure parameters

• Common name: 1-Chloro-4-propoxythioxanthone
• Chemical name: 1-Chloro-4-propoxy-10-thiaanthracen-9-one
• Formula: C16 H13 Cl O2 S
• Calculated formula: C16 H13 Cl O2 S
• SMILES: CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl
• Title of publication: 1-Chloro-4-propoxythioxanthone
• Authors of publication: Xuan-Gan Liu; Wei-Xiao Hu; Guo-Wu Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o149 - o150
• a: 11.298 ± 0.003 Å
• b: 11.841 ± 0.002 Å
• c: 12.776 ± 0.003 Å
• α: 108.28 ± 0.02°
• β: 112.84 ± 0.02°
• γ: 98.71 ± 0.02°
• Cell volume: 1420.9 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0837
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No