Information card for entry 4071344

Structure parameters

• Formula: C40.5 H48 N4 S Ti
• Calculated formula: C40.5 H48 N4 S Ti
• Title of publication: Insertions into Azatitanacyclobutenes: New Insights into Three-Component Coupling Reactions Involving Imidotitanium Intermediates
• Authors of publication: Vujkovic, Nadia; Fillol, Julio Lloret; Ward, Benjamin D.; Wadepohl, Hubert; Mountford, Philip; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2518
• a: 11.1455 ± 0.0013 Å
• b: 12.2427 ± 0.0015 Å
• c: 25.737 ± 0.003 Å
• α: 90°
• β: 97.782 ± 0.002°
• γ: 90°
• Cell volume: 3479.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No