Information card for entry 7219372

Structure parameters

• Formula: C20 H24 K2 N2 O6
• Calculated formula: C20 H24 K2 N2 O6
• SMILES: C(=O)(c1ccc(cc1)CN1CCN(Cc2ccc(C(=O)[O-])cc2)CC1)[O-].[K+].O.[K+].O
• Title of publication: Structural chemistry and selective CO2uptake of a piperazine-derived porous coordination polymer
• Authors of publication: Hawes, Chris S.; White, Keith F.; Abrahams, Brendan F.; Knowles, Gregory P.; Chaffee, Alan L.; Batten, Stuart R.; Turner, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2196
• a: 19.637 ± 0.002 Å
• b: 9.4274 ± 0.001 Å
• c: 5.7239 ± 0.0005 Å
• α: 90°
• β: 93.912 ± 0.003°
• γ: 90°
• Cell volume: 1057.17 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1078
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No