Information card for entry 4108355

Structure parameters

• Common name: [Cu(OH2)(cage)]
• Formula: C21 H19 Cu N5 O5
• Calculated formula: C21 H19 Cu N5 O5
• SMILES: [Cu]123([OH2])[n]4ccccc4C(=O)N1C(CC(=O)N2Cc1[n]3cccc1)c1c(N(=O)=O)cccc1
• Title of publication: A Photolabile Ligand for Light-Activated Release of Caged Copper
• Authors of publication: Katie L. Ciesienski; Kathryn L. Haas; Marina G. Dickens; Yohannes T. Tesema; Katherine J. Franz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12246 - 12247
• a: 7.7037 ± 0.0004 Å
• b: 12.2546 ± 0.0008 Å
• c: 21.0831 ± 0.0012 Å
• α: 90°
• β: 95.364 ± 0.003°
• γ: 90°
• Cell volume: 1981.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No