Information card for entry 7228391

Structure parameters

• Formula: C10 H13 Cl2 N O3
• Calculated formula: C10 H13 Cl2 N O3
• Title of publication: Order-disorder phase transition induced by proton transfer in a co-crystal of 2,4-dichlorobenzoic Acid and Trimethylamine N- oxide
• Authors of publication: D'Vries, Richard Fernando; Moreno-Fuquen, Rodolfo; Camps, Ihosvany; Ayala, Alejandro P.; Kennedy, Alan; Reinheimer, Eric W.; Ellena, Javier A.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.2769 ± 0.0001 Å
• b: 8.0018 ± 0.0001 Å
• c: 26.0006 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2554.23 ± 0.04 ų
• Cell temperature: 294.87 ± 0.1 K
• Ambient diffraction temperature: 294.87 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No