Information card for entry 7706113

Structure parameters

• Formula: C28 H39 N2 P
• Calculated formula: C28 H39 N2 P
• SMILES: P(C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Proton transfer vs. oligophosphine formation by P-C/P-H σ-bond metathesis: decoding the competing Brønsted and Lewis type reactivities of imidazolio-phosphines.
• Authors of publication: Cicač-Hudi, Mario; Feil, Christoph M.; Birchall, Nicholas; Nieger, Martin; Gudat, Dietrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 47
• Pages of publication: 17401 - 17413
• a: 10.3552 ± 0.0006 Å
• b: 7.0047 ± 0.0004 Å
• c: 37.0995 ± 0.0019 Å
• α: 90°
• β: 97.948 ± 0.003°
• γ: 90°
• Cell volume: 2665.2 ± 0.3 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No