Information card for entry 4122348

Structure parameters

• Formula: C18 H20 Cu N6 O8
• Calculated formula: C18 H20 Cu N6 O8
• SMILES: C(=O)(c1ccc(cc1)n1c[n](cn1)[Cu]([OH2])([n]1cnn(c2ccc(C(=O)[O-])cc2)c1)([OH2])([OH2])[OH2])[O-]
• Title of publication: Divergent Kinetic and Thermodynamic Hydration of a Porous Cu(II) Coordination Polymer with Exclusive CO2 Sorption Selectivity.
• Authors of publication: Du, Miao; Li, Cheng-Peng; Chen, Min; Ge, Zhi-Wei; Wang, Xi; Wang, Lei; Liu, Chun-Sen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 31
• Pages of publication: 10906 - 10909
• a: 6.221 ± 0.0008 Å
• b: 6.9277 ± 0.0009 Å
• c: 12.0077 ± 0.0016 Å
• α: 81.138 ± 0.002°
• β: 88.858 ± 0.001°
• γ: 71.3 ± 0.002°
• Cell volume: 484.09 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No