Information card for entry 7106364

Structure parameters

• Common name: 3a
• Formula: C16 H17 Cl2 F6 N Si Ti
• Calculated formula: C16 H17 Cl2 F6 N Si Ti
• SMILES: [Ti]1234(Cl)(Cl)(N([Si](C)(C)C)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: First isolation of fully delocalized mixed-valent imido-bridged [Ti2]7+ complexes by one-electron reduction of [(C5R5)TiCl]2(m-NAr)2
• Authors of publication: Hayato Tsurugi; Haruki Nagae; Kazushi Mashima
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5620
• a: 8.519 ± 0.006 Å
• b: 23.699 ± 0.015 Å
• c: 10.892 ± 0.007 Å
• α: 90°
• β: 110.026 ± 0.007°
• γ: 90°
• Cell volume: 2066 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No