Information card for entry 7228577

Structure parameters

• Formula: C32 H24 Cu N4 O12
• Calculated formula: C32 H24 Cu N4 O12
• SMILES: c1cccc2C3(c4cccc[n]4[Cu]45([n]12)([OH]3)[n]1ccccc1C(c1cccc[n]41)([OH]5)O)O.[O-]C(=O)c1c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O
• Title of publication: Cu(II) frameworks from a “mixed-ligand” approach
• Authors of publication: Fidelli, Athena M.; Kessler, Vadim G.; Escuer, Albert; Papaefstathiou, Giannis S.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.9068 ± 0.0007 Å
• b: 9.2354 ± 0.0009 Å
• c: 11.096 ± 0.001 Å
• α: 104.38 ± 0.001°
• β: 106.168 ± 0.001°
• γ: 101.919 ± 0.001°
• Cell volume: 719.97 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No