Information card for entry 7229442

Structure parameters

• Formula: C6 H14 Cl N O2
• Calculated formula: C6 H14 Cl N O2
• SMILES: [Cl-].O=C(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: 11.2287 ± 0.0006 Å
• b: 8.5257 ± 0.0004 Å
• c: 9.1381 ± 0.0005 Å
• α: 90°
• β: 101.51 ± 0.002°
• γ: 90°
• Cell volume: 857.22 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No