Information card for entry 7115372

Structure parameters

• Common name: [Ir(C25H27N3)N3Ir(C25H27N3)]CF3SO3*C7H8
• Chemical name: [Ir(Me4N3)NIr(Me4N3)]OTf
• Formula: C54 H62 Ir2 N7 Na O
• Calculated formula: C54 H62 Ir2 N7 Na O
• SMILES: [Ir]12([N](c3c(C)cccc3C)=C(C)c3[n]1c(ccc3)C(=[N]2c1c(C)cccc1C)C)N([Ir]12[N](c3c(C)cccc3C)=C(C)c3[n]1c(ccc3)C(=[N]2c1c(C)cccc1C)C)[Na][O]1CCCC1
• Title of publication: Syntheses and electronic structures of mu-nitrido bridged pyridine, diimine iridium complexes
• Authors of publication: Friedrich Angersbach-Bludau; Christopher Schulz; Julia Schoffel; Peter Burger
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8735
• a: 10.6929 ± 0.0001 Å
• b: 26.4273 ± 0.0002 Å
• c: 16.8108 ± 0.0001 Å
• α: 90°
• β: 94.351 ± 0.001°
• γ: 90°
• Cell volume: 4736.78 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No