Information card for entry 7016256

Structure parameters

• Formula: C31 H23 N O Pd S2
• Calculated formula: C31 H23 N O Pd S2
• SMILES: [Pd]12(c3c4c(C=[N]2c2ccc(cc2)CC)ccc2c4c(cc3)c3c4c2cccc4ccc3)[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: 8.0423 ± 0.0003 Å
• b: 8.6606 ± 0.0003 Å
• c: 36.0862 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.45 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No