Information card for entry 7126397

Structure parameters

• Formula: C54 H52 B Br N6 O2 P2 Pt W
• Calculated formula: C54 H52 B Br N6 O2 P2 Pt W
• SMILES: [Pt](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])C#[O]
• 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: 9.5923 ± 0.0001 Å
• b: 22.6404 ± 0.0004 Å
• c: 23.4154 ± 0.0003 Å
• α: 90°
• β: 98.636 ± 0.001°
• γ: 90°
• Cell volume: 5027.55 ± 0.12 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: 0.0452
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No