Information card for entry 1513577

Structure parameters

• Common name: 3,4-dichlorophenol
• Formula: C6 H4 Cl2 O
• Calculated formula: C6 H4 Cl2 O
• SMILES: c1(cc(c(cc1)Cl)Cl)O
• Title of publication: Halogen bonds in some dihalogenated phenols: applications to crystal engineering
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 49 - 60
• a: 26.127 ± 0.009 Å
• b: 26.127 ± 0.009 Å
• c: 3.7926 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2588.9 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes