Information card for entry 4085223

Structure parameters

• Formula: C29 H27 Cl2 F2 Ir N8
• Calculated formula: C29 H27 Cl2 F2 Ir N8
• SMILES: [Ir]12345(N6C(=Nc7nc(F)ccc7)c7c(C6=Nc6[n]1c(F)ccc6)cccc7)(N=N#N)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.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: 12.31 ± 0.006 Å
• b: 13.686 ± 0.006 Å
• c: 18.02 ± 0.009 Å
• α: 90°
• β: 109.18 ± 0.005°
• γ: 90°
• Cell volume: 2867 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0218
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No