Information card for entry 4130276

Structure parameters

• Formula: C14 H27 N4 O1.5
• Calculated formula: C14 H27 N4 O1.5
• SMILES: O.O=C(NCCc1nc[nH]c1)NCCCCCCCC
• 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: 30.18 ± 0.002 Å
• b: 4.5911 ± 0.0002 Å
• c: 23.9057 ± 0.0014 Å
• α: 90°
• β: 107.482 ± 0.006°
• γ: 90°
• Cell volume: 3159.4 ± 0.3 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: 0.125
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9692
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No