Information card for entry 7011813

Structure parameters

• Formula: C63 H135 F12 O9 P11 Pd12 Tl2
• Calculated formula: C63 H135 F12 O9 P11 Pd12 Tl2
• SMILES: [Tl]12345[Pd]6789%10([Pd]%11%12([Pd]%13%14%156([Tl]6%16%17%18[Pd]%19%20%21%2217%13([Pd]17%1328%11%146[Pd]268%114([Pd]4%14%171([Pd]2([Pd]125%18%22764[Pd]4563%19([Pd]3%16%201([Pd]%214([P](CC)(CC)CC)(C6=O)C3=O)([P](CC)(CC)CC)[C]25=O)[P](CC)(CC)CC)([P](CC)(CC)CC)(C%11=O)C%14=O)([P](CC)(CC)CC)[C]%138=O)[P](CC)(CC)CC)[C]9%15=O)([P](CC)(CC)CC)C%12=O)([P](CC)(CC)CC)C%10=O)[P](CC)(CC)CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: First high-nuclearity thallium–palladium carbonyl phosphine cluster, [Tl~2~Pd~12~(CO)~9~(PEt~3~)~9~]^2+^, and its initial mistaken identity as the unknown Au~2~Pd~12~ analogue: structure-to-synthesis approach concerning its formation
• Authors of publication: Ivanov, Sergei A.; Nichiporuk, Rita V.; Mednikov, Eugeny G.; Dahl, Lawrence F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 4116 - 4127
• a: 27.3656 ± 0.0016 Å
• b: 24.4157 ± 0.0014 Å
• c: 29.9053 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19981 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No