Information card for entry 7126401

Structure parameters

• Formula: C39 H40 B Br Cl9 N6 O2 P Pd W
• Calculated formula: C39 H40 B Br Cl9 N6 O2 P Pd W
• SMILES: [W]1234([Pd](Br)(C2=O)C4=P(c2ccccc2)(c2ccccc2)c2ccccc2)([n]2n(c(cc2C)C)[BH](n2[n]1c(cc2C)C)n1[n]3c(cc1C)C)C#[O].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: The significance of phosphoniocarbynes in halocarbyne cross-coupling reactions.
• Authors of publication: Burt, Liam K.; Cordiner, Richard L.; Hill, Anthony F.; Manzano, Richard A.; Wagler, Jörg
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 42
• Pages of publication: 5673 - 5676
• a: 11.41 ± 0.0004 Å
• b: 13.4275 ± 0.0005 Å
• c: 17.2454 ± 0.0005 Å
• α: 85.274 ± 0.003°
• β: 87.055 ± 0.002°
• γ: 70.772 ± 0.003°
• Cell volume: 2485.43 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No