Information card for entry 7025468

Structure parameters

• Formula: C13 H13 I N2 O2 Pd S
• Calculated formula: C13 H13 I N2 O2 Pd S
• SMILES: I[Pd]1([S](Cc2[n]1cccc2)C)c1ccc(cc1)N(=O)=O
• Title of publication: A new mechanistic pathway under Sonogashira reaction protocol involving multiple acetylene insertions.
• Authors of publication: Jones, Roderick C.; Canty, Allan J.; Caradoc-Davies, Tom; Davies, Noel W.; Gardiner, Michael G.; Marriott, Philip J.; Rühle, Christian P G; Tolhurst, Vicki-Anne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3799 - 3801
• a: 7.751 ± 0.001 Å
• b: 11.994 ± 0.0013 Å
• c: 16.045 ± 0.0012 Å
• α: 90°
• β: 95.476 ± 0.006°
• γ: 90°
• Cell volume: 1484.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.77487 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No