Information card for entry 2014300

Structure parameters

• Common name: Nitrobenzene derivative
• Chemical name: 2,3-dichloro-6-nitrobenzylaminium chloride
• Formula: C7 H7 Cl3 N2 O2
• Calculated formula: C7 H7 Cl3 N2 O2
• SMILES: Clc1c(c(N(=O)=O)ccc1Cl)C[NH3+].[Cl-]
• Title of publication: Proton-bifurcated C—H···(O,O) hydrogen bonds in 2,3-dichloro-6-nitrobenzylaminium chloride
• Authors of publication: Rathore, R. S.; Narasimhamurthy, T.; Vijay, T.; Yathirajan, H. S.; Nagaraja, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o36 - o38
• a: 6.889 ± 0.007 Å
• b: 12.116 ± 0.012 Å
• c: 13.286 ± 0.013 Å
• α: 102.128 ± 0.015°
• β: 100.939 ± 0.016°
• γ: 103.523 ± 0.016°
• Cell volume: 1020.3 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes