Information card for entry 4084654

Structure parameters

• Formula: C24 H40 B Cl6 F4 Ir N5 P
• Calculated formula: C24 H40 B Cl6 F4 Ir N5 P
• SMILES: C1(N(C=CN1C)CCCC)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)[P]12CN3CN(C1)CN(C2)C3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: New Water-Soluble Iridium(I)‒N-Heterocyclic Carbene‒Tertiary Phosphine Mixed-Ligand Complexes as Catalysts of Hydrogenation and Redox Isomerization
• Authors of publication: Horváth, Henrietta; Kathó, Ágnes; Udvardy, Antal; Papp, Gábor; Szikszai, Dorina; Joó, Ferenc
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6330
• a: 23.0173 ± 0.0007 Å
• b: 10.0732 ± 0.0004 Å
• c: 30.6859 ± 0.0015 Å
• α: 90°
• β: 91.82 ± 0.004°
• γ: 90°
• Cell volume: 7111.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294.5 ± 0.3 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No