Information card for entry 7114333

Structure parameters

• Common name: 01SW077
• Chemical name: 1-[b-(diphenylphosphino)ethyl]-3-[(2,6-diisopropyl)phenyl]-imidazol-2-ylidene
• Formula: C29 H33 N2 P
• Calculated formula: C29 H33 N2 P
• SMILES: [C]1N(C=CN1c1c(cccc1C(C)C)C(C)C)CCP(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and structural characterisation of stable pyridine- and phosphine-functionalised N-heterocyclic carbenes
• Authors of publication: Danopoulos, Andreas A.; Winston, Scott; Gelbrich, Thomas; Hursthouse, Michael B.; Tooze, Robert P.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 482
• a: 16.118 ± 0.0013 Å
• b: 11.4876 ± 0.0008 Å
• c: 14.2506 ± 0.0008 Å
• α: 90°
• β: 108.92 ± 0.002°
• γ: 90°
• Cell volume: 2496 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1183
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No