Information card for entry 4114312

Structure parameters

• Formula: C18 H54 Cu2 N6 O17 P2
• Calculated formula: C18 H44 Cu2 N6 O17 P2
• SMILES: [Cu]1234[NH]5CC[NH]6[Cu]7([NH](CC[NH]2CC[NH]1CC5)CC[NH]7CC6)([O]3P(=O)([O-])OC(CO)CO)[O]4P(=O)([O-])OC(CO)CO.O.O.O.O.O
• Title of publication: Dicopper-[18]ane-N6 Complex as the Platform for Phosphate Monoester Binding
• Authors of publication: Julia E. Barker; Yu Liu; Nicole D. Martin; Tong Ren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13332 - 13333
• a: 23.187 ± 0.008 Å
• b: 8.135 ± 0.002 Å
• c: 18.158 ± 0.007 Å
• α: 90°
• β: 106.72 ± 0.02°
• γ: 90°
• Cell volume: 3280.3 ± 1.9 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No