Information card for entry 4307002

Structure parameters

• Formula: C59 H42 Cu2 F12 N10 O2 P2 S4
• Calculated formula: C57 H39 Cu2 F9 N9 O2 P1.5 S4
• 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: 18.7741 ± 0.0008 Å
• b: 19.6516 ± 0.0008 Å
• c: 17.3283 ± 0.0008 Å
• α: 90°
• β: 115.311 ± 0.002°
• γ: 90°
• Cell volume: 5779.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No