Information card for entry 8100549

Structure parameters

• Common name: Betaine citric acid (1:1) adduct
• Formula: C11 H19 N O9
• Calculated formula: C11 H19 N O9
• SMILES: O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])C[N+](C)(C)C
• Title of publication: Crystal structure of trimethylglycine 2-hydroxy-1,2,3-propanetricarboxylic acid (1:1) adduct, C~6~O~7~H~8 ~·~ ~C~5~NO~2~H~11~
• Authors of publication: Andrade, L.C.R.; Costa, M.M.R.; Paixão, J.A.; Santos, M.L.; Agostinho Moreira, J.; Chaves, M.R.; Almeida, A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 1
• Pages of publication: 77 - 78
• a: 7.175 ± 0.003 Å
• b: 10.065 ± 0.004 Å
• c: 11.099 ± 0.003 Å
• α: 103.85 ± 0.04°
• β: 97.5 ± 0.03°
• γ: 105.32 ± 0.04°
• Cell volume: 734.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No