Information card for entry 4501142

Structure parameters

• Common name: 2,3,4-trichlorophenol: MeOH
• Formula: C7 H3 Cl3 O1.33333
• Calculated formula: C7 H3 Cl3 O1.33333
• SMILES: c1(Cl)c(Cl)c(ccc1Cl)O.CO
• 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: 32.389 ± 0.003 Å
• b: 32.389 ± 0.003 Å
• c: 3.8113 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3462.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No