Information card for entry 4082439

Structure parameters

• Formula: C42 H35 N3 P2 Pd
• Calculated formula: C42 H35 N3 P2 Pd
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd](c1ccccc1)(N=N#N)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The Challenge of Palladium-Catalyzed Aromatic Azidocarbonylation: From Mechanistic and Catalyst Deactivation Studies to a Highly Efficient Process
• Authors of publication: Miloserdov, Fedor M.; McMullin, Claire L.; Belmonte, Marta Mart\?ínez; Benet-Buchholz, Jordi; Bakhmutov, Vladimir I.; Macgregor, Stuart A.; Grushin, Vladimir V.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 736
• a: 19.0946 ± 0.0006 Å
• b: 11.084 ± 0.0003 Å
• c: 31.8307 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6736.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No