Information card for entry 4067592

Structure parameters

• Common name: 6d
• Formula: C26 H44 N6 Zr
• Calculated formula: C26 H44 N6 Zr
• SMILES: [Zr]1([N](=C(N(C)C)CN1c1c(cccc1C)C)c1c(cccc1C)C)(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: 13.737 ± 0.005 Å
• b: 14.285 ± 0.005 Å
• c: 14.705 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2885.6 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No