Information card for entry 2016030

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Bis(5-<i>tert</i>-butyl-2-hydroxy-3-methylbenzyl)-<i>N</i>- (6-hydroxyhexyl)ammonium chloride monohydrate
• Formula: C30 H50 Cl N O4
• Calculated formula: C30 H50 Cl N O4
• SMILES: [Cl-].Oc1c(cc(cc1C[NH+](Cc1cc(cc(c1O)C)C(C)(C)C)CCCCCCO)C(C)(C)C)C.O
• Title of publication: Bis(5-<i>tert</i>-butyl-2-hydroxy-3-methylbenzyl)(6-hydroxyhexyl)ammonium chloride monohydrate, an anion receptor complex
• Authors of publication: Sopo, Harri; Sillanpää, Reijo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o386 - o388
• a: 9.3064 ± 0.0002 Å
• b: 25.5909 ± 0.0009 Å
• c: 13.0271 ± 0.0004 Å
• α: 90°
• β: 90.306 ± 0.002°
• γ: 90°
• Cell volume: 3102.48 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1204
• 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