Information card for entry 4130277

Structure parameters

• Formula: C8.73 H16.73 N2.91 O1.09
• Calculated formula: C8.72727 H16.7273 N2.90909 O1.09091
• SMILES: O.O=C(NCCCCCC)NCCc1nc[nH]c1
• 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: 27.684 ± 0.004 Å
• b: 4.5906 ± 0.0004 Å
• c: 23.937 ± 0.003 Å
• α: 90°
• β: 113.395 ± 0.015°
• γ: 90°
• Cell volume: 2792 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1019
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections: 0.202
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9258
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No