Information card for entry 7120817

Structure parameters

• Common name: 3
• Chemical name: 3
• Formula: C59 H104 N2 Si4 Ti2
• Calculated formula: C59 H104 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: 20.9788 ± 0.0008 Å
• b: 13.1934 ± 0.0004 Å
• c: 22.3687 ± 0.0007 Å
• α: 90°
• β: 104.357 ± 0.004°
• γ: 90°
• Cell volume: 5997.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No