Information card for entry 1512650

Structure parameters

• Formula: C38 H34.6 Cu N5 O9.8
• Calculated formula: C38 H34.6 Cu N5 O9.8
• SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)O[Cu]12([n]3cccc4c3c3[n]2cccc3cc4)[n]2cccc3c2c2[n]1cccc2cc3.[O-]N(=O)=O.O.O.O.O
• Title of publication: Observation of a water-anion tape constructed from unusual trimeric and tetrameric water clusters embedded in a copper(II) complex
• Authors of publication: De-Yun Ma
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 440 - 445
• a: 10.168 ± 0.002 Å
• b: 31.431 ± 0.006 Å
• c: 11.1 ± 0.002 Å
• α: 90°
• β: 105.05 ± 0.03°
• γ: 90°
• Cell volume: 3425.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No