Information card for entry 4334450

Structure parameters

• Formula: C42 H57 O P3 S3
• Calculated formula: C42 H57 O P3 S3
• SMILES: S=P(c1ccc2c3c(ccc(P(=S)(C(C)C)C(C)C)c13)CC2)(C(C)C)c1ccc2c3c(ccc(P(=S)(C(C)C)C(C)C)c13)CC2.O=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: 16.969 ± 0.005 Å
• b: 13.057 ± 0.003 Å
• c: 20.051 ± 0.006 Å
• α: 90°
• β: 111.872 ± 0.006°
• γ: 90°
• Cell volume: 4123 ± 2 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.3311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No