Information card for entry 4077912

Structure parameters

• Formula: C47.5 H40 N6 O1.5 Pt2
• Calculated formula: C47.5 H40 N6 O1.5 Pt2
• SMILES: [Pt]1([n]2cccc3ccc4cccc1c4c23)(C#N)C#N.[Pt]1([n]2cccc3ccc4cccc1c4c23)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.OC.OC
• Title of publication: Synthesis and Characterization of the Double Salts [Pt(bzq)(CNR)2][Pt(bzq)(CN)2] with Significant Pt···Pt and π···π Interactions. Mechanistic Insights into the Ligand Exchange Process from Joint Experimental and DFT Study
• Authors of publication: Forniés, Juan; Fuertes, Sara; Larraz, Carmen; Martín, Antonio; Sicilia, Violeta; Tsipis, Athanassios C.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2729
• a: 8.867 ± 0.0001 Å
• b: 13.3363 ± 0.0003 Å
• c: 34.4243 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4070.78 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No