Information card for entry 4067595

Structure parameters

• Formula: C45 H66 N6 O Zr
• Calculated formula: C45 H66 N6 O Zr
• SMILES: [Zr]12(Oc3ccc(cc3)C(C)(C)C)(N(C(=CN1c1c(cccc1C)C)N(C)C)c1c(cccc1C)C)[N](C1CCCCC1)=C(N2C1CCCCC1)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: 20.765 ± 0.005 Å
• b: 23.86 ± 0.005 Å
• c: 17.854 ± 0.005 Å
• α: 90°
• β: 104.178 ± 0.005°
• γ: 90°
• Cell volume: 8576 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No