Information card for entry 7126398

Structure parameters

• Formula: C44 H46 B Br Mo N6 O2 P2 Pd
• Calculated formula: C44 H46 B Br Mo N6 O2 P2 Pd
• SMILES: [Pd]1(Br)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[Mo]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: 42.971 ± 0.003 Å
• b: 10.446 ± 0.0005 Å
• c: 20.5602 ± 0.001 Å
• α: 90°
• β: 94.607 ± 0.006°
• γ: 90°
• Cell volume: 9199.1 ± 0.9 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.3206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No