Information card for entry 7126399

Structure parameters

• Formula: C82 H92 B2 Br2 Mo2 N12 O7 P2 Pd2
• Calculated formula: C72 H74 B2 Br2 Mo2 N12 O4 P2 Pd2
• SMILES: [Pd]1([Br][Pd]([Br]1)([P](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])([P](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: 27.0575 ± 0.0004 Å
• b: 11.7128 ± 0.0002 Å
• c: 29.6534 ± 0.0003 Å
• α: 90°
• β: 104.965 ± 0.001°
• γ: 90°
• Cell volume: 9079 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No