Information card for entry 4084135

Structure parameters

• Formula: C39 H41 F6 Ir N2 O3 P Sb
• Calculated formula: C39 H41 F6 Ir N2 O3 P Sb
• SMILES: [Ir]12345([P]6(N(C)C)Oc7c(c8c(O6)ccc6ccccc86)c6ccccc6cc7)([n]6ccccc6[C@H](O1)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Sb](F)(F)(F)(F)(F)[F-]
• Title of publication: Chiral Brønsted Acid Catalysts. Activation of Methyl 3,3,3-Trifluoropyruvate by Hydroxymethylpyridine-Containing Half-Sandwich Complexes
• Authors of publication: Carmona, Daniel; Lamata, Pilar; Sánchez, Antonio; Pardo, Pilar; Rodríguez, Ricardo; Ramírez, Paola; Lahoz, Fernando J.; García-Orduña, Pilar; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4016
• a: 9.972 ± 0.002 Å
• b: 9.467 ± 0.002 Å
• c: 19.936 ± 0.004 Å
• α: 90°
• β: 95.282 ± 0.003°
• γ: 90°
• Cell volume: 1874.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1688
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No