Information card for entry 2230634

Structure parameters

• Chemical name: Tetrabutylammonium 4-hydroxybenzoate dihydrate
• Formula: C23 H45 N O5
• Calculated formula: C23 H45 N O5
• SMILES: c1(O)ccc(cc1)C(=O)[O-].O.[N+](CCCC)(CCCC)(CCCC)CCCC.O
• Title of publication: Tetrabutylammonium 4-hydroxybenzoate dihydrate
• Authors of publication: Yang, Yuan; Yang, Yunxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1703
• a: 10.3679 ± 0.0001 Å
• b: 14.9648 ± 0.0002 Å
• c: 16.1851 ± 0.0002 Å
• α: 90°
• β: 93.128 ± 0.001°
• γ: 90°
• Cell volume: 2507.43 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes