Information card for entry 4307001

Structure parameters

• Formula: C29 H21 Cl2 Cu N5 O10 S2
• Calculated formula: C29 H21 Cl2 Cu N5 O10 S2
• SMILES: [Cu]123[n]4c(scc4c4ccccc4)c4[n]1c(ccc4)c1[n]2c(ccc1)c1[n]3c(cs1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N(=O)(C)=O
• Title of publication: Localization and Delocalization in a Mixed-Valence Dicopper Helicate
• Authors of publication: John C. Jeffery; Thomas Riis-Johannessen; Callum J. Anderson; Christopher J. Adams; Adam Robinson; Stephen P. Argent; Michael D. Ward; Craig R. Rice
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2417 - 2426
• a: 15.8162 ± 0.0002 Å
• b: 12.9136 ± 0.0002 Å
• c: 16.8236 ± 0.0002 Å
• α: 90°
• β: 114.075 ± 0.001°
• γ: 90°
• Cell volume: 3137.22 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No