Information card for entry 7229443

Structure parameters

• Formula: C4 H10 Br N O2
• Calculated formula: C4 H10 Br N O2
• SMILES: [Br-].O=C(O)CCC[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: 13.3778 ± 0.0013 Å
• b: 6.4784 ± 0.0006 Å
• c: 15.7657 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No