Information card for entry 7106367

Structure parameters

• Common name: 4b
• Formula: C36 H36 Cl2 F12 N2 Ti2
• Calculated formula: C36 H36 Cl2 F12 N2 Ti2
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)N1[Ti]2345([c]6([c]2(C)[c]4([c]5([c]36C)C)C)C)(Cl)N(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[Ti]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl
• 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: 8.8477 ± 0.0016 Å
• b: 22.113 ± 0.003 Å
• c: 10.0609 ± 0.0014 Å
• α: 90°
• β: 109.928 ± 0.005°
• γ: 90°
• Cell volume: 1850.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No