Information card for entry 2227165

Structure parameters

• Chemical name: Di-<i>n</i>-butylammonium 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]benzoate
• Formula: C30 H47 N O3 S
• Calculated formula: C30 H47 N O3 S
• SMILES: C(=O)([O-])c1ccccc1SCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.[NH2+](CCCC)CCCC
• Title of publication: Di-<i>n</i>-butylammonium 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]benzoate
• Authors of publication: Alhadi, Abeer A.; Khaledi, Hamid; Mohd Ali, Hapipah; Olmstead, Marilyn M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2454
• a: 12.8631 ± 0.0005 Å
• b: 20.1109 ± 0.0009 Å
• c: 23.093 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5973.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes