Information card for entry 7705301

Structure parameters

• Formula: C28 H19 N O Pd S2
• Calculated formula: C28 H19 N O Pd S2
• SMILES: [Pd]12(c3cc4c5c(c3c3[n]1ccc(c3)C)cccc5c1c3c4cccc3ccc1)[S]=C(S2)OC
• Title of publication: Fluorescent perylenylpyridine complexes: an experimental and theoretical study.
• Authors of publication: Expósito, J Emilio; Aullón, Gabriel; Bardají, Manuel; Miguel, Jesús A; Espinet, Pablo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 38
• Pages of publication: 13326 - 13338
• a: 19.885 ± 0.0004 Å
• b: 15.3326 ± 0.0003 Å
• c: 7.25084 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2210.7 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No