Information card for entry 7109814

Structure parameters

• Chemical name: {[2,6-Bis(diisopropoxyphosphonyl)-4-tert-butyl]phenyl}-tin- [1,3-bis(tert-butyl)imidazol-4-ylidene] sulfide diacetonitrile solvate
• Formula: C118 H164 B2 N6 O12 P4 S2 Sn2
• Calculated formula: C118 H164 B2 N6 O12 P4 S2 Sn2
• Title of publication: NHC to aNHC rearrangement by an organotin sulphide cation
• Authors of publication: Michael Wagner; Thomas Zoller; Wolf Hiller; Marc H. Prosenc; Klaus Jurkschat
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8925
• a: 14.6717 ± 0.0005 Å
• b: 14.8353 ± 0.0006 Å
• c: 16.5591 ± 0.0006 Å
• α: 96.224 ± 0.003°
• β: 109.497 ± 0.003°
• γ: 113.712 ± 0.004°
• Cell volume: 2985.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No