Information card for entry 4114311

Structure parameters

• Formula: C24 H52 Cu2 N6 O14 P2
• Calculated formula: C24 H40 Cu2 N6 O14 P2
• SMILES: P(=O)([O]1[Cu]234[NH]5CC[NH]2CC[NH]2CC[NH]6CC[NH](CC[NH]4CC5)[Cu]126[O]3P(=O)([O-])Oc1ccccc1)(Oc1ccccc1)[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: 11.4848 ± 0.0007 Å
• b: 16.6537 ± 0.0009 Å
• c: 18.2556 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3491.6 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No