Information card for entry 4085110

Structure parameters

• Formula: C58 H56 Li O2 P4 S4 Sc
• Calculated formula: C58 H56 Li O2 P4 S4 Sc
• SMILES: [Sc]12345[S]=P(C4=P([S]1[Li]([S]3P(=C5P(=[S]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Scandium Carbene Complexes: Synthesis of Mixed Alkyl, Amido, and Phosphido Derivatives
• Authors of publication: Fustier, Marie; Le Goff, Xavier-Frédéric; Lutz, Martin; Slootweg, J. Chris; Mézailles, Nicolas
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 63
• a: 20.396 ± 0.001 Å
• b: 20.504 ± 0.001 Å
• c: 28.858 ± 0.001 Å
• α: 110.041 ± 0.001°
• β: 103.856 ± 0.001°
• γ: 90.028 ± 0.001°
• Cell volume: 10962.5 ± 0.9 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No