Information card for entry 4114310

Structure parameters

• Formula: C12 H48 Cu2 N6 O16 P2
• Calculated formula: C12 H32 Cu2 N6 O16 P2
• SMILES: C1[NH]2CC[NH]3[Cu]452[O](P(=O)([O-])O)[Cu]26([NH](CC3)CC[NH]2CC[NH]6CC[NH]4C1)[O]5P(=O)(O)[O-].O.O.O.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: 7.3995 ± 0.0007 Å
• b: 10.71 ± 0.001 Å
• c: 17.683 ± 0.0017 Å
• α: 90°
• β: 99.086 ± 0.002°
• γ: 90°
• Cell volume: 1383.8 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No