Information card for entry 7039058

Structure parameters

• Formula: C22 H16 Cl N3 O Pd
• Calculated formula: C22 H16 Cl N3 O Pd
• SMILES: [Pd]12(Oc3c(cccc3)C=[N]1c1ccc(cc1)Cl)[n]1n(c3c2cccc3)ccc1
• 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: 9.307 ± 0.0006 Å
• b: 10.4711 ± 0.0007 Å
• c: 10.4887 ± 0.0007 Å
• α: 93.918 ± 0.002°
• β: 102.381 ± 0.002°
• γ: 108.576 ± 0.002°
• Cell volume: 936.02 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No