Information card for entry 7006317

Structure parameters

• Formula: C35 H32 Cl3 I2 O P2 Rh
• Calculated formula: C35 H32 Cl3 I2 O P2 Rh
• SMILES: I[Rh]1(C(=O)C)(I)[P](Cc2c(C[P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• 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: 24.241 ± 0.004 Å
• b: 18.209 ± 0.003 Å
• c: 8.1431 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3594.4 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No