Information card for entry 4312637

Structure parameters

• Formula: C22 H24 Cl2 Cu N6 O8
• Calculated formula: C22 H21 Cl2 Cu N6 O8
• SMILES: [Cu]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: An Accurately-Constructed Structural Model for an Active Site of Fe-Containing Superoxide Dismutases (Fe-SODs)
• Authors of publication: Syuhei Yamaguchi; Akinori Kumagai; Yasuhiro Funahashi; Koichiro Jitsukawa; Hideki Masuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7698 - 7700
• a: 14.533 ± 0.003 Å
• b: 10.839 ± 0.003 Å
• c: 34.456 ± 0.008 Å
• α: 90°
• β: 92.08 ± 0.004°
• γ: 90°
• Cell volume: 5424 ± 2 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No