Information card for entry 2017711

Structure parameters

• Common name: n-butylaminium 4,5-dichlorophthalate monohydrate
• Chemical name: bis(butanaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate
• Formula: C16 H28 Cl2 N2 O5
• Calculated formula: C16 H28 Cl2 N2 O5
• SMILES: [NH3+]CCCC.[NH3+]CCCC.Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)[O-].O
• Title of publication: Low-dimensional hydrogen-bonded structures in the 1:1 and 1:2 proton-transfer compounds of 4,5-dichlorophthalic acid with the aliphatic Lewis bases triethylamine, diethylamine, <i>n</i>-butylamine and piperidine
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o374 - o380
• a: 8.1362 ± 0.0006 Å
• b: 9.3043 ± 0.0011 Å
• c: 15.406 ± 0.001 Å
• α: 78.678 ± 0.007°
• β: 85.846 ± 0.006°
• γ: 67.777 ± 0.009°
• Cell volume: 1058.62 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes