Information card for entry 4501141

Structure parameters

• Common name: 2,3,4-Trichlorophenol
• Formula: C6 H3 Cl3 O
• Calculated formula: C6 H3 Cl3 O
• SMILES: Clc1c(Cl)ccc(O)c1Cl
• Title of publication: Halogen Bonding and Structural Modularity in 2,3,4- and 3,4,5-Trichlorophenol
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3735
• a: 3.801 ± 0.0006 Å
• b: 12.7973 ± 0.0017 Å
• c: 14.816 ± 0.003 Å
• α: 90°
• β: 96.902 ± 0.007°
• γ: 90°
• Cell volume: 715.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No