Information card for entry 4500720

Structure parameters

• Formula: C20 H16 Cu N2 O7
• Calculated formula: C20 H16 Cu N2 O7
• Title of publication: Consequences of Partial Flexibility in 1,3-Benzenedicarboxylate Linkers: Kagomé Lattice and NbO Supramolecular Isomers from Complexation of a Bulky 1,3-Benzenedicarboxylate to Cu(II) Paddlewheel Moieties
• Authors of publication: Zhang, Zhenjie; Wojtas, Lukasz; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1441
• a: 22.4425 ± 0.0003 Å
• b: 22.4425 ± 0.0003 Å
• c: 20.1201 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8776.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No