Information card for entry 2218880

Structure parameters

• Chemical name: 2,6-Diisopropylanilinium chloride
• Formula: C12 H20 Cl N
• Calculated formula: C12 H20 Cl N
• SMILES: c1(c(cccc1C(C)C)C(C)C)[NH3+].[Cl-]
• Title of publication: 2,6-Diisopropylanilinium chloride
• Authors of publication: Samardjiev, Ivan; Samas, Brian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1480
• a: 13.039 ± 0.0003 Å
• b: 21.0436 ± 0.0004 Å
• c: 8.9968 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468.61 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes