Information card for entry 7214117

Structure parameters

• Formula: C9 H21 N O3
• Calculated formula: C9 H21 N O3
• SMILES: CCCC[NH2+]CCCC.C(=O)(O)[O-]
• Title of publication: Design and evaluation of switchable-hydrophilicity solvents
• Authors of publication: Vanderveen, Jesse R.; Durelle, Jeremy; Jessop, Philip G.
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1187
• a: 14.5983 ± 0.0015 Å
• b: 20.935 ± 0.002 Å
• c: 8.5228 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2604.7 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No