Information card for entry 1513840

Structure parameters

• Common name: [1,3-bis(1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-2-ylidene)triphosphin-2-ium]Chloride
• Formula: C58 H80 Cl N4 O P3
• Calculated formula: C58 H80 Cl N4 O P3
• SMILES: c1(n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)P=PP=c1n(ccn1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C1COCC1.[Cl-]
• 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: 17.0305 ± 0.0012 Å
• b: 21.4738 ± 0.0009 Å
• c: 16.7809 ± 0.0011 Å
• α: 90°
• β: 115.996 ± 0.003°
• γ: 90°
• Cell volume: 5516 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No