Information card for entry 1511951

Structure parameters

• Common name: in,in-bis(triarylphosphine) hydrochloride
• Formula: C41 H35 Cl7 O P2 S3
• Calculated formula: C41 H35 Cl7 O P2 S3
• SMILES: S1c2c([PH+]3c4ccccc4SCc4ccccc4P(c4c(C1)cccc4)c1c(CSc4c3cccc4)cccc1)cccc2.[Cl-].O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A Congestedin,in-Diphosphine
• Authors of publication: Zong, Jie; Mague, Joel T.; Kraml, Christina M.; Pascal, Robert A.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2179
• a: 13.157 ± 0.002 Å
• b: 19.846 ± 0.004 Å
• c: 16.443 ± 0.003 Å
• α: 90°
• β: 94.875 ± 0.003°
• γ: 90°
• Cell volume: 4278 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No