Information card for entry 1513842

Structure parameters

• Common name: 1,3-bis(1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-2(3H)-ylidene)triphosphinyl
• Formula: C54 H72 N4 P3
• Calculated formula: C54 H72 N4 P3
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=P[P]P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 11.9151 ± 0.0002 Å
• b: 13.5428 ± 0.0002 Å
• c: 15.8914 ± 0.0003 Å
• α: 85.68 ± 0.001°
• β: 89.601 ± 0.001°
• γ: 79.255 ± 0.001°
• Cell volume: 2512.11 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No