Information card for entry 7015645

Structure parameters

• Common name: t-Butylammonium ((mu!3$-imido)(mu!3$-oxo)tris(eta$5!- pentamethylcyclopentadienyliridium(iii))) triflate, dichloromethane solvate
• Chemical name: t-Butylammonium [(μ~3~-imido)(μ~3~-oxo)tris(η^5^-pentamethylcyclopentadienyliridium(iii))] triflate, dichloromethane solvate
• Formula: C42 H68 Cl2 F9 Ir3 N2 O10 S3
• Calculated formula: C42 H68 Cl2 F9 Ir3 N2 O10 S3
• SMILES: [Ir]12345([O]6[Ir]789%10([N]1(C(C)(C)C)[Ir]6%11%12%13%14[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[c]1([c]%10([c]7([c]8([c]91C)C)C)C)C)[c]1([c]2([c]3([c]5([c]41C)C)C)C)C.C([NH3+])(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• Title of publication: Synthesis and X-ray crystal structure of a novel organometallic (μ3-oxido)(μ3-imido) trinuclear iridium complex.
• Authors of publication: Schau-Magnussen, Magnus; Malcho, Phillip; Herbst, Konrad; Brorson, Michael; Bendix, Jesper
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 16
• Pages of publication: 4212 - 4216
• a: 14.8281 ± 0.0015 Å
• b: 13.4901 ± 0.0012 Å
• c: 30.911 ± 0.004 Å
• α: 90°
• β: 116.138 ± 0.008°
• γ: 90°
• Cell volume: 5550.9 ± 1.1 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0426
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No