Information card for entry 4320455

Structure parameters

• Formula: C23 H38 Cl2 Cu N6 O9
• Calculated formula: C23 H38 Cl2 Cu N6 O9
• SMILES: [Cu]123([NH]4CC(NCc5cc6ccccc6cc5)(C[NH]3CC[NH]2CC(N)(C[NH]1CC4)C)C)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.O
• Title of publication: Photoinduced Electron Transfer and Electronic Energy Transfer in Naphthyl-Appended Cyclams
• Authors of publication: Paul V. Bernhardt; Evan G. Moore; Mark J. Riley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5799 - 5805
• a: 8.542 ± 0.004 Å
• b: 29.042 ± 0.005 Å
• c: 12.166 ± 0.004 Å
• α: 90°
• β: 106.6 ± 0.02°
• γ: 90°
• Cell volume: 2892.3 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1493
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No