Information card for entry 7040960

Structure parameters

• Formula: C36 H29 Cl3 F3 N O P Rh
• Calculated formula: C36 H29 Cl3 F3 N O P Rh
• SMILES: ClCCl.Fc1ccc(cc1)[P](c1ccc(F)cc1)(c1ccc(F)cc1)[Rh]1(C(=O)c2cccc3c2[n]1ccc3)([C@H]1C[C@@H]2C[C@H]1C=C2)Cl.ClCCl.Fc1ccc(cc1)[P](c1ccc(F)cc1)(c1ccc(F)cc1)[Rh]1(C(=O)c2cccc3c2[n]1ccc3)([C@@H]1C[C@H]2C[C@@H]1C=C2)Cl
• Title of publication: A pentacoordinated norbornenyl-acyl-rhodium(iii) complex as a likely intermediate in the catalytic hydroacylation of norbornadiene.
• Authors of publication: Almenara, N.; Ibarlucea, L.; Mendicute-Fierro, C; Seco, J. M.; Rodríguez-Diéguez, A; Garralda, M. A.; Huertos, M. A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18502 - 18509
• a: 12.3494 ± 0.0006 Å
• b: 14.4492 ± 0.0007 Å
• c: 20.1293 ± 0.0009 Å
• α: 69.671 ± 0.002°
• β: 79.77 ± 0.002°
• γ: 76.835 ± 0.002°
• Cell volume: 3260.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No