Information card for entry 2201931

Structure parameters

• Chemical name: Tetrabutylammonium 2,6-dihydroxybenzoate 2,6-dihydroxybenzoic acid solvate
• Formula: C30 H47 N O8
• Calculated formula: C30 H47 N O8
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])c1c(O)cccc1O.OC(=O)c1c(O)cccc1O
• Title of publication: Tetrabutylammonium 2,6-dihydroxybenzoate 2,6-dihydroxybenzoic acid solvate
• Authors of publication: Almeida Paz, Filipe A.; Soares-Santos, Paula C. R.; Nogueira, Helena I. S.; Trindade, Tito; Klinowski, Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o506 - o508
• a: 13.984 ± 0.0003 Å
• b: 14.0507 ± 0.0002 Å
• c: 15.4152 ± 0.0004 Å
• α: 86.201 ± 0.006°
• β: 84.847 ± 0.007°
• γ: 89.898 ± 0.007°
• Cell volume: 3009.96 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes