Information card for entry 1572058

Structure parameters

• Formula: C14 H19 Br Cl6 N2 Pd Sn
• Calculated formula: C14 H19 Br Cl6 N2 Pd Sn
• Title of publication: Effect of N-heterocyclic carbene in palladium–tin heterobimetallic catalysis: a DFT supported study on the C3–H functionalization of unprotected indoles
• Authors of publication: Nayak, Mukesh Kumar; Maharana, Rajat Rajiv; Mohanty, Anuradha; Samanta, Kousik; Roy, Sujit
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4674 - 4683
• a: 9.03 ± 0.02 Å
• b: 10.515 ± 0.019 Å
• c: 14.25 ± 0.019 Å
• α: 103.95 ± 0.11°
• β: 106.54 ± 0.08°
• γ: 97.14 ± 0.12°
• Cell volume: 1231 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No