Information card for entry 7039059

Structure parameters

• Formula: C43 H30 Cl2 N4 O4 Pd2
• Calculated formula: C43 H30 Cl2 N4 O4 Pd2
• SMILES: [Pd]1([N](=Cc2c1cccc2)c2ccccc2)(N1C(=[O]2)c3ccccc3C1=O)[O]=C1N(C(=O)c3c1cccc3)[Pd]12([N](=Cc2c1cccc2)c1ccccc1).C(Cl)Cl
• 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: 9.7804 ± 0.001 Å
• b: 17.4573 ± 0.0018 Å
• c: 22.148 ± 0.002 Å
• α: 90°
• β: 97.068 ± 0.003°
• γ: 90°
• Cell volume: 3752.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1786
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No