Information card for entry 4118650

Structure parameters

• Formula: C86 H83 B Br2 F24 N4 Pt
• Calculated formula: C86 H83 B Br2 F24 N4 Pt
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Pt]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C[Br]1)c1c(cccc1C(C)C)C(C)C)Br.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[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
• 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: 12.9869 ± 0.0005 Å
• b: 15.2767 ± 0.0006 Å
• c: 21.773 ± 0.0009 Å
• α: 91.848 ± 0.003°
• β: 100.505 ± 0.003°
• γ: 91.036 ± 0.003°
• Cell volume: 4243.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No