Information card for entry 4073435

Structure parameters

• Formula: C32 H48 N2 Zr
• Calculated formula: C32 H48 N2 Zr
• SMILES: CC(C)(C)[c]12[cH]3[cH]4[cH]5[cH]1[Zr]167892345([N](C(C)(C)C)=C2C(C(C2=C)=C)=[N]1C(C)(C)C)[c]1([cH]6[cH]7[cH]8[cH]91)C(C)(C)C
• Title of publication: Migratory Insertion of an Isocyanide into 1-Zirconacyclopent-3-ynes
• Authors of publication: Bach, Marc A.; Beweries, Torsten; Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4592
• a: 20.632 ± 0.004 Å
• b: 12.178 ± 0.002 Å
• c: 11.572 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2907.5 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No