Information card for entry 4104479

Structure parameters

• Formula: C27 H28 N4
• Calculated formula: C27 H28 N4
• SMILES: N#CC1([C@@]2(C(=C([C@@]([C@@H]3[C@H]2c2ccccc2C3)(C1(C#N)C#N)CC)CC)CC)CC)C#N.N#CC1([C@]2(C(=C([C@]([C@H]3[C@@H]2c2ccccc2C3)(C1(C#N)C#N)CC)CC)CC)CC)C#N
• Title of publication: Coupling of the R-Cp or Indenyl Ligand with the Diene Moiety of Bis(substituted cyclopentadienyl)- or Bis(indenyl)zirconacyclopentadienes
• Authors of publication: Shenyong Ren; Eri Igarashi; Kiyohiko Nakajima; Ken-ichiro Kanno; Tamotsu Takahashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7492 - 7493
• a: 16.692 ± 0.0006 Å
• b: 15.0251 ± 0.0006 Å
• c: 17.9256 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4495.7 ± 0.3 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No