Information card for entry 4067589

Structure parameters

• Common name: 2a
• Formula: C27 H59 N9 Ti
• Calculated formula: C27 H59 N9 Ti
• SMILES: [Ti]123([N](=C(N1C(C)C)N(C)C)C(C)C)([N](=C(N2C(C)C)N(C)C)C(C)C)N(C(=N\C(C)C)\CN3C)C(C)C
• Title of publication: Highly Reactive Metal−Nitrogen Bond Induced C−H Bond Activation and Azametallacycle Formation
• Authors of publication: Panda, Tarun K.; Tsurugi, Hayato; Pal, Kuntal; Kaneko, Hiroshi; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 34
• a: 30.991 ± 0.005 Å
• b: 10.561 ± 0.005 Å
• c: 21.32 ± 0.005 Å
• α: 90°
• β: 109.55 ± 0.005°
• γ: 90°
• Cell volume: 6576 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2335
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No