Information card for entry 1513839

Structure parameters

• Common name: 1,3-bis(2,6-diisopropylphenyl)-2-phosphinylidene-2,3-dihydro-1H-imidazole
• Chemical name: 1,3-bis(2,6-diisopropylphenyl)-2-phosphinylidene-2,3-dihydro-1H-imidazole
• Formula: C27 H37 N2 P
• Calculated formula: C27 H37 N2 P
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=P
• Title of publication: Sodium phosphaethynolate, Na(OCP), as a “P” transfer reagent for the synthesis of N-heterocyclic carbene supported P3 and PAsP radicals
• Authors of publication: Tondreau, Aaron M.; Benkő, Zoltán; Harmer, Jeffrey R.; Grützmacher, Hansjörg
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1545
• a: 20.0613 ± 0.0013 Å
• b: 6.9855 ± 0.0006 Å
• c: 38.187 ± 0.003 Å
• α: 90°
• β: 102.741 ± 0.002°
• γ: 90°
• Cell volume: 5219.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No