Information card for entry 4082058

Structure parameters

• Formula: C13 H21 O3 P S
• Calculated formula: C13 H21 O3 P S
• SMILES: c1(c(ccc(c1)C)S(=O)(=O)[O-])[PH+](C(C)C)C(C)C
• Title of publication: Comparative Reactivity of Zr‒ and Pd‒Alkyl Complexes with Carbon Dioxide
• Authors of publication: Lau, Ka-Cheong; Petro, Benjamin J.; Bontemps, Sébastien; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 6895
• a: 7.6417 ± 0.0005 Å
• b: 15.5087 ± 0.001 Å
• c: 13.6509 ± 0.0007 Å
• α: 90°
• β: 118.792 ± 0.003°
• γ: 90°
• Cell volume: 1417.8 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No