Information card for entry 4118652

Structure parameters

• Formula: C90 H91 B Br F24 N4 O Pt
• Calculated formula: C90 H91 B Br F24 N4 O Pt
• SMILES: [Pt]1(Br)(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)=C2N(C=CN2c2c(cccc2C(C)C1)C(C)C)c1c(cccc1C(C)C)C(C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O1CCCC1
• Title of publication: Characterization of a Paramagnetic, Mononuclear Pt(III)-Alkyl Complex Intermediate in Carbon-Halogen Bond Coupling Reactions
• Authors of publication: Orestes Rivada-Wheelaghan; Manuel A. Ortuño; Josefina Díez; Sergio E. García-Garrido; Celia Maya; Agustí Lledós; Salvador Conejero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15261 - 15264
• a: 16.7829 ± 0.0005 Å
• b: 17.3523 ± 0.0005 Å
• c: 18.2034 ± 0.0005 Å
• α: 72.456 ± 0.001°
• β: 79.227 ± 0.001°
• γ: 75.158 ± 0.001°
• Cell volume: 4851.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No