Information card for entry 2231239

Structure parameters

• Chemical name: Tetraethylammonium bicarbonate trihydrate
• Formula: C9 H27 N O6
• Calculated formula: C9 H27 N O6
• SMILES: [N+](CC)(CC)(CC)CC.[O-]C(=O)O.O.O.O
• Title of publication: Tetraethylammonium bicarbonate trihydrate
• Authors of publication: Li, Heping; Hou, Yimin; Yang, Yunxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1991
• a: 7.6633 ± 0.0001 Å
• b: 12.9627 ± 0.0003 Å
• c: 14.2683 ± 0.0003 Å
• α: 90°
• β: 99.932 ± 0.001°
• γ: 90°
• Cell volume: 1396.13 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes