Information card for entry 4110859

Structure parameters

• Formula: C165 H149 Li N12 O10 P6 S12 Ti2
• Calculated formula: C165 H147 Li N12 O10 P6 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: 17.8522 ± 0.0004 Å
• b: 23.0986 ± 0.0005 Å
• c: 37.9215 ± 0.0009 Å
• α: 90°
• β: 99.417 ± 0.002°
• γ: 90°
• Cell volume: 15426.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No