Information card for entry 4066131

Structure parameters

• Formula: C32 H34 N2 Zr
• Calculated formula: C32 H34 N2 Zr
• SMILES: c1(ccccc1)[N]1=[N](c2ccccc2)[Zr]23456789%101[cH]1[c]5([c]54[c]3([cH]21)CCCC5)CC[c]16[cH]7[cH]8[c]29CCCC[c]%1012
• Title of publication: Reactions of Group 4 Metallocene Alkyne Complexes with Azobenzene: Formation of Diazametallacyclopropanes and N═N Bond Activation
• Authors of publication: Kaleta, Katharina; Arndt, Perdita; Beweries, Torsten; Spannenberg, Anke; Theilmann, Oliver; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2604
• a: 9.6651 ± 0.0002 Å
• b: 16.4871 ± 0.0004 Å
• c: 31.7377 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5057.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No