Information card for entry 2013219

Structure parameters

• Chemical name: N,N-dimethyl-n-tetradecylamine oxide
• Formula: C16 H39 N O3
• Calculated formula: C16 H39 N O3
• SMILES: O=N(CCCCCCCCCCCCCC)(C)C.O.O
• Title of publication: The solid dihydrate of <i>N,N</i>-dimethyl-<i>n</i>-tetradecylamine oxide
• Authors of publication: Sauer, Joe D.; Elnagar, Hassan Y.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o62 - o64
• a: 22.782 ± 0.008 Å
• b: 8.11 ± 0.005 Å
• c: 9.995 ± 0.005 Å
• α: 90°
• β: 91.19 ± 0.02°
• γ: 90°
• Cell volume: 1846.3 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.18
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes