Information card for entry 4082445

Structure parameters

• Formula: C22 H42 N4
• Calculated formula: C22 H42 N4
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccccc1.N#N=[N-]
• 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: 9.2834 ± 0.0006 Å
• b: 14.9787 ± 0.001 Å
• c: 16.5872 ± 0.0011 Å
• α: 90°
• β: 91.748 ± 0.002°
• γ: 90°
• Cell volume: 2305.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No