Information card for entry 4515575

Structure parameters

• Common name: KU2_011
• Formula: C25 H25 N3 O Pd
• Calculated formula: C25 H25 N3 O Pd
• SMILES: CC(C)(C)[N]#C[Pd]12c3ccccc3C(Cc3ccccc3)N1C(=O)c1cccc[n]21
• Title of publication: Understanding Regiodivergence in a Pd(II)-Mediated Site-Selective C‒H Alkynylation
• Authors of publication: Usui, Kenji; Haines, Brandon E.; Musaev, Djamaladdin G.; Sarpong, Richmond
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4516
• a: 12.551 ± 0.0007 Å
• b: 9.9456 ± 0.0005 Å
• c: 17.6307 ± 0.0009 Å
• α: 90°
• β: 106.171 ± 0.003°
• γ: 90°
• Cell volume: 2113.72 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No