Information card for entry 2212402

Structure parameters

• Chemical name: (Diethylenetriamine-κ^3^N)(η^5^-pentamethylcyclopentadienyl)iridium(III) bis(trifluoromethanesulfonate)
• Formula: C16 H28 F6 Ir N3 O6 S2
• Calculated formula: C16 H28 F6 Ir N3 O6 S2
• SMILES: [Ir]123456([c]7([c]1(C)[c]2(C)[c]3(C)[c]47C)C)[NH2]CC[NH]5CC[NH2]6.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: (Diethylenetriamine-κ^3^<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) bis(trifluoromethanesulfonate)
• Authors of publication: Michael Scharwitz; Tobias van Almsick; William S. Sheldrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m537 - m539
• a: 10.244 ± 0.002 Å
• b: 13.733 ± 0.003 Å
• c: 17.869 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.8 ± 0.9 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes