Information card for entry 8101439

Structure parameters

• Formula: C10 H26 I K N2 O6
• Calculated formula: C5 H13 I0.5 K0.5 N O3
• SMILES: [I-].[K+].O=C(C[N+](C)(C)C)[O-].O
• Title of publication: Crystal structure of betaine potassium iodide dihydrate, (C~5~H~11~NO~2~) ~2~KI · 2H~2~O
• Authors of publication: Andrade, L. C. R.; Costa, M. M. R.; Paixão, J. A.; Agostinho Moreira, J.; Almeida, A.; Chaves, M. R.; Klöpperpieper, A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 83 - 84
• a: 5.653 ± 0.002 Å
• b: 5.894 ± 0.002 Å
• c: 14.016 ± 0.01 Å
• α: 82.23 ± 0.04°
• β: 82.16 ± 0.04°
• γ: 73.22 ± 0.02°
• Cell volume: 440.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0497
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No