Information card for entry 8101789

Structure parameters

• Common name: aqua-bis(betaine)sodium bromide
• Chemical name: aqua-bis(N,N,N-trimethylammonioacetato)sodium bromide
• Formula: C10 H24 Br N2 Na O5
• Calculated formula: C10 H24 Br N2 Na O5
• SMILES: C(=O)(C[N+](C)(C)C)[O-].[Na+].O.O=C([O-])C[N+](C)(C)C.[Br-]
• Title of publication: Crystal structure of aqua-bis(N,N,N-trimethylammonioacetato)sodium bromide, [Na(H~2~O){(CH~3~)~3~NCH~2~COO}~2~]Br
• Authors of publication: V. H. Rodrigues; M. M. R. Costa; A. Klöpperpieper; M. R. Chaves; A. Almeida; J. Agostinho Moreira
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 363 - 364
• a: 9.108 ± 0.002 Å
• b: 6.5314 ± 0.001 Å
• c: 13.3063 ± 0.0019 Å
• α: 90°
• β: 105.11 ± 0.016°
• γ: 90°
• Cell volume: 764.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No