Information card for entry 7118345

Structure parameters

• Chemical name: PKM-VAN-1
• Formula: C29 H33 N2 P
• Calculated formula: C29 H33 N2 P
• SMILES: P(c1c(cc(cc1C)C)C)(=C1N(C(=C(N1C)C)C)C)=C(c1ccccc1)c1ccccc1
• Title of publication: Even the normal is abnormal: N-heterocyclic carbene C(2) binding to a phosphaalkene without breaking the P[double bond, length as m-dash]C π-bond.
• Authors of publication: Majhi, Paresh Kumar; Chow, Keith C. F.; Hsieh, Tom H. H.; Bowes, Eric G.; Schnakenburg, Gregor; Kennepohl, Pierre; Streubel, Rainer; Gates, Derek P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 998 - 1001
• a: 11.3578 ± 0.0019 Å
• b: 9.9307 ± 0.0013 Å
• c: 22.539 ± 0.005 Å
• α: 90°
• β: 102.838 ± 0.013°
• γ: 90°
• Cell volume: 2478.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0909
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No