Information card for entry 4066132

Structure parameters

• Formula: C32 H40 N2 Ti
• Calculated formula: C32 H40 N2 Ti
• SMILES: [c]12([c]3([c]4([c]5([Ti]6789%10134([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)([c]25C)[N](=[N]%10c1ccccc1)c1ccccc1)C)C)C)C
• 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: 14.737 ± 0.003 Å
• b: 11.119 ± 0.002 Å
• c: 16.958 ± 0.003 Å
• α: 90°
• β: 102.43 ± 0.03°
• γ: 90°
• Cell volume: 2713.6 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No