Information card for entry 4110860

Structure parameters

• Formula: C213 H177 N13 O9 P8 S12 Ti2
• Calculated formula: C212.82 H176.85 N12.995 O9 P7.99 S12 Ti2
• Title of publication: Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands
• Authors of publication: Thorsten Kreickmann; Christian Diedrich; Tania Pape; Han Vinh Huynh; Stefan Grimme; F. Ekkehardt Hahn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11808 - 11819
• a: 24.5457 ± 0.0016 Å
• b: 24.5457 ± 0.0016 Å
• c: 112.885 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 58900 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No