Information card for entry 7039057

Structure parameters

• Formula: C38 H32 N6 O5 Pd2
• Calculated formula: C38 H32 N6 O5 Pd2
• SMILES: [Pd]123([Pd]4([O]=C5N2C(=O)c2c5cccc2)(N2C(=[O]1)c1ccccc1C2=O)[n]1n(c2c4cccc2)ccc1)[n]1n(c2c3cccc2)ccc1.O(CC)CC
• 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: 8.7725 ± 0.0006 Å
• b: 12.4247 ± 0.0009 Å
• c: 16.5407 ± 0.0012 Å
• α: 70.79 ± 0.001°
• β: 84.197 ± 0.001°
• γ: 87.941 ± 0.001°
• Cell volume: 1693.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No