Information card for entry 1101084

Structure parameters

• Formula: C34 H26 Cl2 N12 O12 Pd2
• Calculated formula: C34 H22 Cl2 N12 O12 Pd2
• SMILES: [O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Pd]12([n]3cnn4c3n(ccc4=O)[Pd]3([n]4cccc5c4c4[n]3cccc4cc5)[n]3cnn4c3n2ccc4=O)[n]2cccc3c2c2[n]1cccc2cc3.O.O
• Title of publication: Solution and solid state coexistence of head‒head and head‒tail isomers in dimeric Pd(II) and Pt(II) complexes of the type [M2(a‒a)2(µ-L-N3N4)2]2+ with a bridging triazolopyrimidine ligand and chelating bidentate diamines
• Authors of publication: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 4740 - 4745
• a: 15.468 ± 0.006 Å
• b: 20.652 ± 0.01 Å
• c: 25.162 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8038 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2782
• Residual factor for significantly intense reflections: 0.1483
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.485
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No