Information card for entry 7055156

Structure parameters

• Formula: C47 H53 Cl N4 O P2 Pd
• Calculated formula: C47 H53 Cl N4 O P2 Pd
• SMILES: [Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1n(nnn1)C(C)(C)C.O(C(C)C)C(C)C
• Title of publication: PdII-mediated integration of isocyanides and azide ions might proceed via formal 1,3-dipolar cycloaddition between RNC ligands and uncomplexed azide
• Authors of publication: Kinzhalov, Mikhail A.; Novikov, Alexander S.; Luzyanin, Konstantin V.; Haukka, Matti; Pombeiro, Armando J. L.; Kukushkin, Vadim Yu.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 521
• a: 12.9196 ± 0.0003 Å
• b: 13.3903 ± 0.0003 Å
• c: 25.3747 ± 0.0004 Å
• α: 90°
• β: 95.496 ± 0.001°
• γ: 90°
• Cell volume: 4369.57 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No