Information card for entry 7229438

Structure parameters

• Formula: C4 H10 Cl N O2
• Calculated formula: C4 H10 Cl N O2
• SMILES: C(=O)(CCC[NH3+])O.[Cl-]
• 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: 5.9059 ± 0.0003 Å
• b: 6.3964 ± 0.0003 Å
• c: 8.9893 ± 0.0004 Å
• α: 90°
• β: 100.064 ± 0.002°
• γ: 90°
• Cell volume: 334.36 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No