Information card for entry 2016766

Structure parameters

• Chemical name: Hexamethylenediammonium bis(chloroacetate)
• Formula: C10 H22 Cl2 N2 O4
• Calculated formula: C10 H22 Cl2 N2 O4
• SMILES: C(CCCCC[NH3+])[NH3+].C(Cl)C(=O)[O-].C(C(=O)[O-])Cl
• Title of publication: Hexamethylenediammonium bis(chloroacetate): a three-dimensional hydrogen-bonded framework structure
• Authors of publication: Ortíz, Alejandro; Insuasty, Braulio; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o505 - o507
• a: 6.5779 ± 0.0018 Å
• b: 7.3593 ± 0.001 Å
• c: 8.425 ± 0.002 Å
• α: 97.277 ± 0.012°
• β: 95.631 ± 0.015°
• γ: 111.037 ± 0.012°
• Cell volume: 373.03 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes