Information card for entry 7040961

Structure parameters

• Formula: C37 H31 Cl5 F3 N O P Rh
• Calculated formula: C35 H27 Cl F3 N O P Rh
• SMILES: [Rh]1(Cl)([n]2c3c(C1=O)cccc3ccc2)([P](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1C2[C@@H]3CC1C[C@H]23.[Rh]1(Cl)([n]2c3c(C1=O)cccc3ccc2)([P](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1C2[C@H]3CC1C[C@@H]23
• 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: 10.2512 ± 0.0011 Å
• b: 12.494 ± 0.002 Å
• c: 13.7147 ± 0.0017 Å
• α: 70.085 ± 0.005°
• β: 76.102 ± 0.006°
• γ: 76.715 ± 0.006°
• Cell volume: 1582 ± 0.4 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: 0.0697
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No