Information card for entry 4513036

Structure parameters

• Formula: C18 H24 N2 O6
• Calculated formula: C18 H24 N2 O6
• SMILES: O=C([O-])c1ccc(cc1)C[NH2+]CC[NH2+]Cc1ccc(cc1)C(=O)[O-].O.O
• Title of publication: Modulating Porosity through Conformer-Dependent Hydrogen Bonding in Copper(II) Coordination Polymers
• Authors of publication: Hawes, Chris S.; Knowles, Gregory P.; Chaffee, Alan L.; Turner, David R.; Batten, Stuart R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3417
• a: 6.238 ± 0.002 Å
• b: 8.098 ± 0.002 Å
• c: 18.502 ± 0.004 Å
• α: 78.4 ± 0.03°
• β: 86.55 ± 0.03°
• γ: 78.71 ± 0.03°
• Cell volume: 897.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No