Information card for entry 7126402

Structure parameters

• Formula: C52 H52 B Br N6 O2 P2 Pd W
• Calculated formula: C54 H52 B Br N6 O2 P2 Pd W
• SMILES: [W]12345([Pd](Br)([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C3=P(c3ccccc3)(c3ccccc3)c3ccccc3)(C4=O)C5=O)[n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C
• 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: 21.7995 ± 0.0004 Å
• b: 12.8236 ± 0.0002 Å
• c: 22.874 ± 0.0004 Å
• α: 90°
• β: 111.409 ± 0.002°
• γ: 90°
• Cell volume: 5953.2 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No