Information card for entry 4130278

Structure parameters

• Formula: C10 H18 N4 O
• Calculated formula: C10 H18 N4 O
• SMILES: C(=O)(NCCc1nc[nH]c1)NCCCC
• Title of publication: Salt-Excluding Artificial Water Channels Exhibiting Enhanced Dipolar Water and Proton Translocation.
• Authors of publication: Licsandru, Erol; Kocsis, Istvan; Shen, Yue-Xiao; Murail, Samuel; Legrand, Yves-Marie; van der Lee, Arie; Tsai, Daniel; Baaden, Marc; Kumar, Manish; Barboiu, Mihail
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 16
• Pages of publication: 5403 - 5409
• a: 11.2054 ± 0.0008 Å
• b: 5.6226 ± 0.0007 Å
• c: 17.6834 ± 0.0014 Å
• α: 90°
• β: 93.73 ± 0.006°
• γ: 90°
• Cell volume: 1111.76 ± 0.18 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0889
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9704
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No