Information card for entry 4312302

Structure parameters

• Formula: C60 H89 Cu4 N11 O45 P2
• Calculated formula: C60 H46 Cu4 N11 O45 P2
• SMILES: [Cu]123([n]4cccc5ccc6ccc[n]3c6c45)[OH][Cu]34([n]5cccc6ccc7ccc[n]4c7c56)[O]=[P@@]4(O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[O]1[Cu]1([OH2])([O]=[P@@](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(O2)[O]3[Cu]2([OH2])(O4)[n]3cccc4ccc5ccc[n]2c5c34)[n]2cccc3ccc4ccc[n]1c4c23.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Tetranuclear Copper(II) Complex with Glucose-1-phosphate and Its Phosphate Ester Exchange with ATP
• Authors of publication: Merii Kato; Tomoaki Tanase
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8 - 10
• a: 15.4537 ± 0.0011 Å
• b: 31.618 ± 0.002 Å
• c: 16.6979 ± 0.0011 Å
• α: 90°
• β: 101.66 ± 0.003°
• γ: 90°
• Cell volume: 7990.5 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No