Information card for entry 7009165

Structure parameters

• Formula: C18 H54 Cu2 N8 O14
• Calculated formula: C18 H54 Cu2 N8 O14
• SMILES: C1(=O)N2C[C@@H](C)[NH2][Cu]32N(C[C@H](C)[NH2]3)C(=O)C1C1C(=O)N2C[C@H](C)[NH2][Cu]32N(C1=O)C[C@@H](C)[NH2]3.O.O.O.O.O.O.O.O.O.O
• Title of publication: A superoxide dismutase mimic with high activity: crystal structure, solution equilibrium and pulse radiolysis
• Authors of publication: Zhang, Jian-Jun; Luo, Qin-Hui; Long, De-Liang; Chen, Jiu-Tong; Li, Feng-Mei; Liu, An-Dong
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1893
• a: 8.4837 ± 0.0002 Å
• b: 8.7611 ± 0.0003 Å
• c: 11.1271 ± 0.0001 Å
• α: 86.308 ± 0.002°
• β: 86.622 ± 0.002°
• γ: 78.476 ± 0.002°
• Cell volume: 807.79 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.1121
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No