Information card for entry 4089705

Structure parameters

• Formula: C42 H59 Cl N2 O3 Ti
• Calculated formula: C42 H59 Cl N2 O3 Ti
• Title of publication: Unusual Benzyl Migration Reactivity in NHC-Bearing Group 4 Metal Chelates: Synthesis, Characterization, and Mechanistic Investigations
• Authors of publication: Romain, Charles; Specklin, David; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Fliedel, Christophe; Bellemin-Laponnaz, Stéphane; Dagorne, Samuel
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4854
• a: 16.1136 ± 0.0004 Å
• b: 10.8736 ± 0.0002 Å
• c: 26.8397 ± 0.0006 Å
• α: 90°
• β: 119.189 ± 0.001°
• γ: 90°
• Cell volume: 4105.5 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No