Information card for entry 4501143

Structure parameters

• Common name: 4-chlorophenol: 3,4,5-trichlorophenol
• Formula: C24 H14 Cl10 O4
• Calculated formula: C24 H14 Cl10 O4
• SMILES: Clc1ccc(O)cc1.Clc1c(Cl)cc(O)cc1Cl.Clc1c(Cl)c(Cl)cc(O)c1.Clc1cc(O)cc(Cl)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: 13.483 ± 0.0014 Å
• b: 12.2021 ± 0.0012 Å
• c: 16.7125 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No