Information card for entry 7120819

Structure parameters

• Chemical name: 4_Cu
• Formula: C59 H106 N2 Si4 Ti2
• Calculated formula: C59 H106 N2 Si4 Ti2
• Title of publication: C-H and H-H Activation at a Di-titanium Centre
• Authors of publication: Tsoureas, Nikolaos; Green, Jennifer; Cloke, Frederick Geoffrey
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 20.8365 ± 0.0008 Å
• b: 13.6281 ± 0.0008 Å
• c: 22.1659 ± 0.0012 Å
• α: 90°
• β: 101.286 ± 0.004°
• γ: 90°
• Cell volume: 6172.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.088
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No