Information card for entry 7040033

Structure parameters

• Formula: C59 H81 N5 P2 S
• Calculated formula: C59 H81 N5 P2 S
• SMILES: S(P1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(P1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=Nc1ccccc1
• Title of publication: Reactions of a persistent phosphinyl radical/diphosphine with heteroallenes.
• Authors of publication: Giffin, Nick A.; Hendsbee, Arthur D.; Masuda, Jason D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12636 - 12638
• a: 12.751 ± 0.006 Å
• b: 13.14 ± 0.006 Å
• c: 17.906 ± 0.009 Å
• α: 86.729 ± 0.007°
• β: 85.693 ± 0.008°
• γ: 65.164 ± 0.007°
• Cell volume: 2714 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3317
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.3029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No