Information card for entry 7215081

Structure parameters

• Formula: C25 H56 Cl6 N8 O5 P4 Pd2 S2
• Calculated formula: C25 H56 Cl6 N8 O5 P4 Pd2 S2
• SMILES: C1[N]23CN4CP1(CN(C4)C2)=NP(OCC)(OCC)=[S][Pd]([N]12CP4(CN(CN(C4)C2)C1)=NP(OCC)(OCC)=[S][Pd]3(Cl)Cl)(Cl)Cl.C(Cl)Cl.C(C)OCC
• Title of publication: Pd(ii)-catalyzed cycloisomerisation of γ-alkynoic acids and one-pot tandem cycloisomerisation/CuAAC reactions in water
• Authors of publication: García-Álvarez, Joaquín; Díez, Josefina; Vidal, Cristian
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3190
• a: 12.8415 ± 0.0005 Å
• b: 13.0797 ± 0.0005 Å
• c: 28.1381 ± 0.0012 Å
• α: 90°
• β: 109.006 ± 0.001°
• γ: 90°
• Cell volume: 4468.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No