Information card for entry 7020991

Structure parameters

• Formula: C12 H15 B Br2 Cl F4 N5 Pd S
• Calculated formula: C12 H15 B Br2 Cl F4 N5 Pd S
• SMILES: [Pd]12([S](CCn3[n]1cc(Br)c3)CCn1[n]2cc(Br)c1)Cl.N#CC.[B](F)(F)(F)[F-]
• Title of publication: Palladium(ii) complexes of pyrazolated thio/selenoethers: syntheses, structures, single source precursors of Pd(4)Se and PdSe nano-particles and potential for catalyzing Suzuki-Miyaura coupling.
• Authors of publication: Sharma, Kamal Nayan; Joshi, Hemant; Singh, Ved Vati; Singh, Pradhumn; Singh, Ajai Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 3908 - 3918
• a: 7.54 ± 0.001 Å
• b: 10.626 ± 0.001 Å
• c: 13.77 ± 0.002 Å
• α: 99.42 ± 0.03°
• β: 97.76 ± 0.02°
• γ: 104.37 ± 0.02°
• Cell volume: 1036.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No