Information card for entry 1506343

Structure parameters

• Formula: C3 H1.5 Cl1.5 O1.5
• Calculated formula: C3 H1.5 Cl1.5 O1.5
• Title of publication: Study on the Structure and Mutagenicity of a New Disinfection Byproduct in Chlorinated Drinking Water
• Authors of publication: Gong, Huijuan; You, Zhen; Xian, Qiming; Shen, Xing; Zou, Huixian; Huan, Fei; Xu, X.
• Journal of publication: Environmental Science & Technology
• Year of publication: 2005
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 7499
• a: 7.88 ± 0.0016 Å
• b: 6.795 ± 0.0014 Å
• c: 8.835 ± 0.0018 Å
• α: 90°
• β: 115.02 ± 0.03°
• γ: 90°
• Cell volume: 428.67 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 2.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No