Information card for entry 7043859

Structure parameters

• Formula: C140 H134 F8 Ir2 N2 P6
• Calculated formula: C126 H118 F8 Ir2 N2 P6
• SMILES: c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.[Ir]123([P](c4ccccc4)(c4ccccc4)CCC[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)CCC[P]([Ir]145([P](c6ccccc6)(c6ccccc6)CCC[P]1(c1ccccc1)c1ccccc1)[C@H]1[C@H](N)[C@H]6[CH]4=[CH]5[C@@H]1c1c(c(c(c(c61)F)F)F)F)(c1ccccc1)c1ccccc1)[C@H]1[C@H](N)[C@H]4[CH]2=[CH]3[C@@H]1c1c(c(c(c(c41)F)F)F)F.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.[Ir]123([P](c4ccccc4)(c4ccccc4)CCC[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)CCC[P]([Ir]145([P](c6ccccc6)(c6ccccc6)CCC[P]1(c1ccccc1)c1ccccc1)[C@@H]1[C@@H](N)[C@@H]6[CH]4=[CH]5[C@H]1c1c(c(c(c(c61)F)F)F)F)(c1ccccc1)c1ccccc1)[C@@H]1[C@@H](N)[C@@H]4[CH]2=[CH]3[C@H]1c1c(c(c(c(c41)F)F)F)F
• Title of publication: Reactivity of Parent Amido Complexes of Iridium with Olefins: C-NH2 Bond Formation versus C-H Activation
• Authors of publication: Casado, Miguel Ángel; Mena, Inmaculada; García-Orduña, Pilar; Polo, Victor; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 44.924 ± 0.002 Å
• b: 47.578 ± 0.002 Å
• c: 21.0515 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 44995 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No