Information card for entry 7036181

Structure parameters

• Formula: C29 H25 Cl9 N2 O4 Pd
• Calculated formula: C29 H25 Cl9 N2 O4 Pd
• SMILES: [Pd]12([n]3ccccc3c3ccccc13)([n]1ccccc1c1ccccc21)(OC(=O)C)OC(=O)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Electronic structures of cyclometalated palladium complexes in the higher oxidation states.
• Authors of publication: Nguyen, Bao N.; Adrio, Luis A.; Albrecht, Tim; White, Andrew J. P.; Newton, Mark A.; Nachtegaal, Maarten; Figueroa, Santiago J. A.; Hii, King Kuok Mimi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16586 - 16591
• a: 9.26266 ± 0.00013 Å
• b: 12.174 ± 0.0003 Å
• c: 16.6694 ± 0.0003 Å
• α: 85.14 ± 0.0019°
• β: 87.1778 ± 0.0014°
• γ: 70.4519 ± 0.0019°
• Cell volume: 1764.55 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No