Information card for entry 1513843

Structure parameters

• Common name: [bis((1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-2-ylidene)phosphino)arsinium]Chloride
• Formula: C66 H96 As Cl N4 O3 P2
• Calculated formula: C66 H96 As Cl N4 O3 P2
• SMILES: [As](P=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Cl-].O1CCCC1.O1CCCC1.O1CCCC1
• 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: 24.928 ± 0.0012 Å
• b: 14.103 ± 0.0007 Å
• c: 17.8654 ± 0.0008 Å
• α: 90°
• β: 92.468 ± 0.002°
• γ: 90°
• Cell volume: 6274.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No