Information card for entry 4088519

Structure parameters

• Formula: C68 H49 Cl4 O P
• Calculated formula: C68 H49 Cl4 O P
• SMILES: ClCCl.ClCCl.P(=O)(C1=C(C2c3c(C1c1c2cccc1)cccc3)c1ccccc1)(C1=C(C2c3c(C1c1c2cccc1)cccc3)c1ccccc1)C1=C(C2c3c(C1c1c2cccc1)cccc3)c1ccccc1
• Title of publication: Triaryl-Like MONO-, BIS-, and TRISKITPHOS Phosphines: Synthesis, Solution NMR Studies, and a Comparison in Gold-Catalyzed Carbon–Heteroatom Bond Forming 5-exo-dig and 6-endo-dig Cyclizations
• Authors of publication: Doherty, Simon; Knight, Julian G.; Perry, Daniel O.; Ward, Nicholas A. B.; Bittner, Dror M.; McFarlane, William; Wills, Corinne; Probert, Michael R.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1265
• a: 13.1207 ± 0.0011 Å
• b: 21.9524 ± 0.0017 Å
• c: 18.5508 ± 0.0015 Å
• α: 90°
• β: 94.508 ± 0.009°
• γ: 90°
• Cell volume: 5326.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No