Information card for entry 4107012

Structure parameters

• Common name: 09184
• Formula: C33 H72 Cl6 Cu3 F18 N6 P3 S2
• Calculated formula: C33 H72 Cl6 Cu3 F18 N6 P3 S2
• Title of publication: X-ray Absorption Spectroscopic and Computational Investigation of a Possible S...S Interaction in the [Cu3S2]3+ Core
• Authors of publication: Ritimukta Sarangi; Lei Yang; Stuart G. Winikoff; Laura Gagliardi; Christopher J. Cramer; William B. Tolman; Edward I. Solomon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17180 - 17191
• a: 12.803 ± 0.003 Å
• b: 24.319 ± 0.007 Å
• c: 18.623 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5798 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No