Information card for entry 4115866

Structure parameters

• Common name: [Cu2(OH)(BPAN)](ClO4)3 (1).
• Formula: C24 H27 Cl3 Cu2 N6 O13
• Calculated formula: C24 H25 Cl3 Cu2 N6 O13
• SMILES: [Cu]123[OH][Cu]45[n]6c(ccc7ccc([n]1c67)C[NH]2CCc1[n]3cccc1)C[NH]4CCc1[n]5cccc1.Cl(=O)(=O)(=O)[O-].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: 18.4753 ± 0.0002 Å
• b: 24.7873 ± 0.0005 Å
• c: 13.8827 ± 0.0003 Å
• α: 90°
• β: 103.98 ± 0.001°
• γ: 90°
• Cell volume: 6169.3 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No