Information card for entry 7228584

Structure parameters

• Formula: C40 H42 Cu N4 O22
• Calculated formula: C40 H42 Cu N4 O22
• SMILES: c1cccc2[n]1[Cu]134([n]5ccccc5C(c5cccc[n]15)([OH]4)O)[n]1c(C2([OH]3)O)cccc1.O=C([O-])c1cc(cc(c1)C(=O)O)C(=O)O.O.O.O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O.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: 8.658 ± 0.005 Å
• b: 8.814 ± 0.005 Å
• c: 13.685 ± 0.005 Å
• α: 99.284 ± 0.005°
• β: 95.029 ± 0.005°
• γ: 102.349 ± 0.005°
• Cell volume: 998.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No