Information card for entry 4334449

Structure parameters

• Formula: C39 H51 P3 S2
• Calculated formula: C39 H51 P3 S2
• SMILES: S=P(c1ccc2c3c(ccc(P(C(C)C)c4ccc5c6c(ccc(P(=S)(C(C)C)C(C)C)c46)CC5)c13)CC2)(C(C)C)C(C)C
• Title of publication: Synthetic, Structural, NMR, and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine and Its Chalcogenides and Transition-Metal Complexes
• Authors of publication: Matthew J. Ray; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Alexandra M. Z. Slawin; Michael Bühl; Tomas Lebl; Petr Kilian
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4346 - 4359
• a: 11.332 ± 0.004 Å
• b: 12.573 ± 0.003 Å
• c: 13.868 ± 0.003 Å
• α: 67.972 ± 0.019°
• β: 79.63 ± 0.03°
• γ: 80.5 ± 0.02°
• Cell volume: 1791.4 ± 0.9 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.2991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No