Information card for entry 7006315

Structure parameters

• Formula: C45 H32 I O P2 Rh
• Calculated formula: C45 H32 I O P2 Rh
• SMILES: [Rh]1(I)([P](c2c(c3ccccc3cc2)c2c([P]1(c1ccccc1)c1ccccc1)ccc1c2cccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Evaluation of C4 diphosphine ligands in rhodium catalysed methanol carbonylation under a syngas atmosphere: synthesis, structure, stability and reactivity of rhodium(I) carbonyl and rhodium(III) acetyl intermediates.
• Authors of publication: Lamb, Gareth; Clarke, Matthew; Slawin, Alexandra M. Z.; Williams, Bruce; Key, Lesley
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5582 - 5589
• a: 11.1576 ± 0.0012 Å
• b: 11.5084 ± 0.0016 Å
• c: 14.6153 ± 0.0015 Å
• α: 84.203 ± 0.007°
• β: 71.704 ± 0.007°
• γ: 89.593 ± 0.01°
• Cell volume: 1772.1 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No