Information card for entry 7214718

Structure parameters

• Formula: C22 H20 Cu N6 O6
• Calculated formula: C22 H20 Cu N6 O6
• SMILES: [Cu](OC(=O)c1c(O)cccc1)(OC(=O)c1c(O)cccc1)([n]1c(N)nccc1)[n]1c(N)nccc1
• Title of publication: Comprehensive studies of non-covalent interactions within four new Cu(ii) supramolecules
• Authors of publication: Mirzaei, M.; Eshtiagh-Hosseini, H.; Chahkandi, M.; Alfi, N.; Shokrollahi, A.; Shokrollahi, N.; Janiak, A.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8468
• a: 9.9258 ± 0.0002 Å
• b: 12.0698 ± 0.0003 Å
• c: 20.1039 ± 0.0006 Å
• α: 90°
• β: 97.815 ± 0.003°
• γ: 90°
• Cell volume: 2386.13 ± 0.11 ų
• Cell temperature: 294 ± 0.1 K
• Ambient diffraction temperature: 294 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No