Information card for entry 7016259

Structure parameters

• Formula: C31 H23 N O Pd S2
• Calculated formula: C31 H23 N O Pd S2
• SMILES: [Pd]12(c3c(C=[N]2c2ccc(cc2)CC)c2c4c(c3)c3c5c(c4ccc2)cccc5ccc3)[S]=C(S1)OC
• 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: 7.834 ± 0.003 Å
• b: 10.954 ± 0.004 Å
• c: 15.586 ± 0.005 Å
• α: 94.315 ± 0.006°
• β: 103.724 ± 0.006°
• γ: 106.064 ± 0.006°
• Cell volume: 1234.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No