Information card for entry 7039060

Structure parameters

• Formula: C34 H30 N6 Pd2 S2
• Calculated formula: C34 H30 N6 Pd2 S2
• SMILES: c12ccccc1C=[N](c1ccccc1)[Pd]12[n]2ccn(c2S[Pd]2(c3ccccc3C=[N]2c2ccccc2)[n]2ccn(c2S1)C)C
• Title of publication: Non-covalent stacking interactions directing the structural and photophysical features of mono- and dinuclear cyclometalated palladium(ii) complexes.
• Authors of publication: Santana, M. D.; López-Banet, L; Sánchez, G; Pérez, J; Pérez, E; García, L; Serrano, J. L.; Espinosa, A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8601 - 8613
• a: 23.5263 ± 0.0019 Å
• b: 10.5734 ± 0.0008 Å
• c: 13.859 ± 0.0011 Å
• α: 90°
• β: 116.96°
• γ: 90°
• Cell volume: 3072.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No