Information card for entry 7005933

Structure parameters

• Formula: C10 H9 Br2 N Pd S
• Calculated formula: C10 H9 Br2 N Pd S
• SMILES: [Pd]12(Br)(Br)=C3Sc4c(N3C[CH]1=[CH2]2)cccc4
• Title of publication: Pd(II) complexes of N,S-heterocyclic carbenes with pendant and coordinated allyl function and their Suzuki coupling activities.
• Authors of publication: Yen, Swee Kuan; Koh, Lip Lin; Huynh, Han Vinh; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3952 - 3958
• a: 8.5895 ± 0.0005 Å
• b: 16.0336 ± 0.0009 Å
• c: 17.2939 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2381.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No