Information card for entry 4074619

Structure parameters

• Formula: C30 H36 N2 O Zr
• Calculated formula: C30 H36 N2 O Zr
• SMILES: [Zr]123456789%10([O]=C(N1C(C(=C9CCC)CCC)(C#N)CCC)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]%10[cH]6[cH]7[cH]81
• Title of publication: Direct Reaction of Aroyl Cyanides with Azazirconacyclopentadienes: Synthesis and Structural Characterization of Stabilized Azazirconacyclopentenes
• Authors of publication: Liu, Yuanhong; Yan, Bin
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 544
• a: 16.8549 ± 0.0016 Å
• b: 37.45 ± 0.004 Å
• c: 8.5661 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5407.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No