Information card for entry 4501136

Structure parameters

• Common name: 3,4,5-trichlorophenol_100K
• 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: 7.057 ± 0.003 Å
• b: 14.776 ± 0.006 Å
• c: 15.408 ± 0.006 Å
• α: 66.479 ± 0.012°
• β: 81.914 ± 0.014°
• γ: 80.739 ± 0.014°
• Cell volume: 1448.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No