Information card for entry 7229439

Structure parameters

• Formula: C6 H14 Cl N O6
• Calculated formula: C6 H14 Cl N O6
• SMILES: Cl(=O)(=O)(=O)[O-].C(=O)(O)CCCCC[NH3+]
• Title of publication: Salts of 4-aminobutyric acid and 6-aminohexanoic acid behaving as molecular Velcro
• Authors of publication: Rademeyer, Melanie; van der Westhuizen, Belinda
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 5.2863 ± 0.0003 Å
• b: 5.6138 ± 0.0003 Å
• c: 17.4559 ± 0.0009 Å
• α: 82.962 ± 0.002°
• β: 86.746 ± 0.002°
• γ: 88.924 ± 0.002°
• Cell volume: 513.26 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No