Information card for entry 2015072

Structure parameters

• Chemical name: 4-dimethylsulfido-3-iodo-3-triphenylphosphine-closo-3-pallada- 1,2-dicarbadodecaborane
• Formula: C22 H31 B9 I P Pd S
• Calculated formula: C22 H31 B9 I P Pd S
• SMILES: I[Pd]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]567[CH]891[BH]1%107[BH]7%116[B]625([S](C)C)[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438
• Title of publication: Twisted [(<i>R</i>~3~P)Pd<i>X</i>] groups above dicarbaborane ligands: 4-dimethylsulfido-3-iodo-3-triphenylphosphine-<i>closo</i>-3-pallada-1,2-dicarbadodecaborane and 3-dimethylphenylphosphine-3-chloro-4-dimethylsulfido-<i>closo</i>-3-pallada-1,2-dicarbadodecaborane
• Authors of publication: Ferguson, George; Gallagher, John F.; Kennedy, John D.; O'Connell, Donnacha P.; Patterson, Jennifer C.; Spalding, Trevor R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m393 - m396
• a: 10.9576 ± 0.0005 Å
• b: 16.8316 ± 0.001 Å
• c: 30.2015 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5570.2 ± 0.5 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.1083
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes