Information card for entry 2017232

Structure parameters

• Common name: Triclosan
• Chemical name: 5-chloro-2-(2,4-dichlorophenoxy)phenol
• Formula: C12 H7 Cl3 O2
• Calculated formula: C12 H7 Cl3 O2
• SMILES: c1(c(ccc(c1)Cl)Oc1c(cc(cc1)Cl)Cl)O
• Title of publication: Triclosan
• Authors of publication: Ramos, Ana I.; Braga, Susana S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o404 - o405
• a: 12.5225 ± 0.0001 Å
• b: 12.5225 ± 0.0001 Å
• c: 6.6809 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 907.293 ± 0.017 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes