Information card for entry 4115867

Structure parameters

• Common name: [Cu2(OH){(PhO)2PO2}(BPAN)](ClO4)2 (2).
• Formula: C36 H37 Cl2 Cu2 N6 O13 P
• Calculated formula: C36 H35 Cl2 Cu2 N6 O13 P
• SMILES: [Cu]1234[n]5c(ccc6ccc7[n]([Cu]8([NH](C7)CCc7[n]8cccc7)([OH]3)[O]4P(=O)(Oc3ccccc3)Oc3ccccc3)c56)C[NH]1CCc1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes Using a Novel Naphthyridine-Based Dinucleating Ligand
• Authors of publication: Chuan He; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 184 - 185
• a: 21.3905 ± 0.0004 Å
• b: 14.6381 ± 0.0003 Å
• c: 25.4813 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7978.6 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No