Information card for entry 4501140

Structure parameters

• Common name: 3,4,5-trichlorophenol_300K
• Formula: C6 H3 Cl3 O
• Calculated formula: C6 H3 Cl3 O
• SMILES: 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: 7.233 ± 0.005 Å
• b: 14.89 ± 0.008 Å
• c: 15.528 ± 0.008 Å
• α: 66.55 ± 0.02°
• β: 81.9 ± 0.02°
• γ: 80.25 ± 0.02°
• Cell volume: 1507.1 ± 1.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No