Information card for entry 7020917

Structure parameters

• Formula: C24 H38 N6 O4 P2 Pd S4
• Calculated formula: C24 H38 N6 O4 P2 Pd S4
• SMILES: [Pd]12(SC(=NP(OC(C)C)(OC(C)C)=[S]1)Nc1ccccn1)[S]=P(N=C(Nc1ccccn1)S2)(OC(C)C)OC(C)C
• Title of publication: First paramagnetic Pd(II) complex with a PdN4S2 coordination core.
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 902 - 905
• a: 7.9596 ± 0.0012 Å
• b: 10.4276 ± 0.0015 Å
• c: 11.7207 ± 0.0018 Å
• α: 112.87 ± 0.009°
• β: 94.83 ± 0.009°
• γ: 107.321 ± 0.006°
• Cell volume: 833.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No