Information card for entry 7229445

Structure parameters

• Formula: C4 H10 I N O2
• Calculated formula: C4 H10 I N O2
• SMILES: C(=O)(CCC[NH3+])O.[I-]
• 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: 9.5887 ± 0.0004 Å
• b: 6.0522 ± 0.0003 Å
• c: 12.6513 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 734.19 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0125
• Residual factor for significantly intense reflections: 0.011
• Weighted residual factors for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections included in the refinement: 0.0252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No