Information card for entry 7225656

Structure parameters

• Formula: C9 H16 N4 O
• Calculated formula: C9 H16 N4 O
• SMILES: n1(c([n+](cc1)C)C)C.[n-]1cncc1.O
• Title of publication: Confined water in imidazolium based ionic liquids: a supramolecular guest@host complex case.
• Authors of publication: Zanatta, Marcileia; Girard, Anne-Lise; Marin, Graciane; Ebeling, Gunter; Dos Santos, Francisco P.; Valsecchi, Chiara; Stassen, Hubert; Livotto, Paolo R.; Lewis, William; Dupont, Jairton
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 18297 - 18304
• a: 7.3864 ± 0.0004 Å
• b: 12.0203 ± 0.0007 Å
• c: 12.5938 ± 0.0007 Å
• α: 90°
• β: 103.725 ± 0.006°
• γ: 90°
• Cell volume: 1086.23 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No