Information card for entry 4501144

Structure parameters

• Common name: 2,3,4-trichlorophenol: 3,4,5-trichlorophenol
• Formula: C12 H6 Cl6 O2
• Calculated formula: C12 H6 Cl6 O2
• 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: 7.53 ± 0.0009 Å
• b: 14.203 ± 0.0017 Å
• c: 14.574 ± 0.0017 Å
• α: 81.459 ± 0.006°
• β: 80.154 ± 0.006°
• γ: 78.092 ± 0.006°
• Cell volume: 1492.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No