Information card for entry 7106366

Structure parameters

• Common name: 4a
• Formula: C32 H22 Cl2 F12 N2 Ti2
• Calculated formula: C32 H22 Cl2 F12 N2 Ti2
• SMILES: [cH]12[cH]3[Ti]4562([cH]1[cH]4[cH]36)(Cl)N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[Ti]1234([cH]6[cH]4[cH]3[cH]2[cH]16)(N5c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl.c1ccccc1
• 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: 15.882 ± 0.006 Å
• b: 8.044 ± 0.003 Å
• c: 26.068 ± 0.008 Å
• α: 90°
• β: 98.757 ± 0.016°
• γ: 90°
• Cell volume: 3291 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2064
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.2845
• Weighted residual factors for all reflections included in the refinement: 0.3652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No