Information card for entry 4103077

Structure parameters

• Formula: C42 H38 Cl N2 P2 S2 Sc
• Calculated formula: C42 H38 Cl N2 P2 S2 Sc
• SMILES: [Sc]12(Cl)([S]=P(C2=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([n]1ccccc1)[n]1ccccc1.Cc1ccccc1
• Title of publication: Nucleophilic Scandium Carbene Complexes
• Authors of publication: Marie Fustier; Xavier F. Le Goff; Pascal Le Floch; Nicolas Mézailles
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13108 - 13110
• a: 10.332 ± 0.001 Å
• b: 15.908 ± 0.001 Å
• c: 24.346 ± 0.001 Å
• α: 90°
• β: 101.907 ± 0.001°
• γ: 90°
• Cell volume: 3915.4 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.096
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No