Information card for entry 2239023

Structure parameters

• Chemical name: (Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV)
• Formula: C35 H42 N2 O Zr
• Calculated formula: C35 H42 N2 O Zr
• SMILES: N#C[Zr]123456789([O]=C(C(c%11ccccc%11)c%11ccccc%11)N9)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: (Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV)
• Authors of publication: Becker, Lisanne; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m57
• a: 11.8961 ± 0.0003 Å
• b: 12.064 ± 0.0003 Å
• c: 21.2489 ± 0.0005 Å
• α: 90°
• β: 97.036 ± 0.001°
• γ: 90°
• Cell volume: 3026.56 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes