Information card for entry 7714560

Structure parameters

• Formula: C16 H25 Br2 N3 Pd
• Calculated formula: C16 H25 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N(CCCC)C=CN1CCCC
• Title of publication: Ion mobility mass spectrometry uncovers regioselectivity in the carboxylate-assisted C-H activation of palladium N-heterocyclic carbene complexes.
• Authors of publication: Ibáñez-Ibáñez, Laura; Mollar-Cuni, Andres; Apaloo-Messan, Edmond; Sharma, Akhilesh K.; Mata, Jose A.; Maseras, Feliu; Vicent, Cristian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 656 - 665
• a: 13.8237 ± 0.0002 Å
• b: 8.7247 ± 0.0001 Å
• c: 16.4465 ± 0.0002 Å
• α: 90°
• β: 101.415 ± 0.001°
• γ: 90°
• Cell volume: 1944.34 ± 0.04 ų
• Cell temperature: 200 ± 0.3 K
• Ambient diffraction temperature: 200 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0386
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No