Information card for entry 4067594

Structure parameters

• Common name: 8c
• Formula: C44 H68 N4 O Zr
• Calculated formula: C44 H68 N4 O Zr
• SMILES: [Zr]1(Oc2c(cccc2C(C)(C)C)C(C)(C)C)(N(c2c(cccc2C(C)C)C(C)C)C=C(N1c1c(cccc1C(C)C)C(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: 11.073 ± 0.005 Å
• b: 19.721 ± 0.005 Å
• c: 20.299 ± 0.005 Å
• α: 96.394 ± 0.005°
• β: 92.78 ± 0.005°
• γ: 94.972 ± 0.005°
• Cell volume: 4381 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No