Information card for entry 4067590

Structure parameters

• Common name: 3a
• Formula: C21 H46 N6 Ti
• Calculated formula: C21 H46 N6 Ti
• SMILES: [Ti]1([N](=C(N1C1CCCCC1)N(C)C)C1CCCCC1)(N(C)C)(N(C)C)N(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: 12.776 ± 0.005 Å
• b: 11.125 ± 0.005 Å
• c: 18.248 ± 0.005 Å
• α: 90°
• β: 105.929 ± 0.005°
• γ: 90°
• Cell volume: 2494.1 ± 1.6 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: 0.0881
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No