Information card for entry 4085222

Structure parameters

• Formula: C54 H49 B Cl4 F2 Ir N5
• Calculated formula: C54 H49 B Cl4 F2 Ir N5
• SMILES: [Ir]123456(N7C(=Nc8[n]1c(F)ccc8)c1c(C7=Nc7[n]2c(F)ccc7)cccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Iridium Half-Sandwich Complexes with Di- and Tridentate Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic Reactivity
• Authors of publication: Müller, Astrid L.; Bleith, Tim; Roth, Torsten; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2326
• a: 11.495 ± 0.006 Å
• b: 14.598 ± 0.007 Å
• c: 16.261 ± 0.007 Å
• α: 115.061 ± 0.007°
• β: 96.52 ± 0.005°
• γ: 99.041 ± 0.012°
• Cell volume: 2391 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No