Information card for entry 7016258

Structure parameters

• Formula: C34 H30 N2 Pd S2
• Calculated formula: C34 H30 N2 Pd S2
• SMILES: [Pd]12(c3c4c(C=[N]1c1ccc(cc1)CC)ccc1c4c(cc3)c3c4c1cccc4ccc3)[S]=C(S2)N(CC)CC
• Title of publication: Cyclopalladated complexes of perylene imine: mononuclear complexes with five- or six-membered metallacycles.
• Authors of publication: Lentijo, Sergio; Miguel, Jesús A; Espinet, Pablo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 29
• Pages of publication: 7602 - 7609
• a: 8.86 ± 0.004 Å
• b: 11.554 ± 0.006 Å
• c: 14.64 ± 0.007 Å
• α: 71.054 ± 0.008°
• β: 87.763 ± 0.009°
• γ: 84.421 ± 0.009°
• Cell volume: 1410.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No