Information card for entry 4130275

Structure parameters

• Formula: C14 H28 N4 O2
• Calculated formula: C14 H28 N4 O2
• SMILES: O=C(NC(CCCCCC)C)NCCc1nc[nH]c1.O
• 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: 12.8 ± 0.0003 Å
• b: 4.5826 ± 0.0002 Å
• c: 28.8266 ± 0.0011 Å
• α: 90°
• β: 96.488 ± 0.003°
• γ: 90°
• Cell volume: 1680.06 ± 0.11 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.154
• Weighted residual factors for all reflections: 0.2064
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0674
• Diffraction radiation wavelength: 0.78965 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No