Information card for entry 4115623

Structure parameters

• Formula: C21 H28 Br F3 N2 O4 Pt S
• Calculated formula: C21 H28 Br F3 N2 O4 Pt S
• SMILES: [Pt]123(Br)[N](C[c]34[c]2(c(cc(c4)OC)C[N]1(C)C)Cc1ccccc1)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Carenium-Calkyl Bond Making and Breaking: Key Process in the Platinum-Mediated Caryl-Calkyl Bond Formation. Analogies to Organic Electrophilic Aromatic Substitution
• Authors of publication: Martin Albrecht; Anthony L. Spek; Gerard van Koten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 7233 - 7246
• a: 12.0016 ± 0.0016 Å
• b: 17.7331 ± 0.001 Å
• c: 15.008 ± 0.002 Å
• α: 90°
• β: 115.263 ± 0.01°
• γ: 90°
• Cell volume: 2888.6 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No