Information card for entry 4082442

Structure parameters

• Formula: C40 H33 Cl3 N6 O P2 Pd
• Calculated formula: C40 H33 Cl3 N6 O P2 Pd
• SMILES: c12cccc3c1Oc1c(C3(C)C)cccc1[P](c1ccccc1)(c1ccccc1)[Pd](N=N#N)(N=N#N)[P]2(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• 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: 15.9178 ± 0.0004 Å
• b: 20.2527 ± 0.0005 Å
• c: 23.6017 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7608.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No