Information card for entry 7021081

Structure parameters

• Common name: (1,3-Diisopropylbenzimidazol-2-ylidene) chloro(mu$4!-1,5- cyclooctadiene)iridium$I!
• Chemical name: (1,3-Diisopropylbenzimidazol-2-ylidene) chloro(μ^4^-1,5-cyclooctadiene)iridium^I^
• Formula: C21 H30 Cl Ir N2
• Calculated formula: C21 H30 Cl Ir N2
• SMILES: [CH]12CC[CH]3=[CH]4CC[CH]=1[Ir]234(Cl)=C1N(c2c(N1C(C)C)cccc2)C(C)C
• Title of publication: Iridium(i) N-heterocyclic carbene complexes of benzimidazol-2-ylidene: effect of electron donating groups on the catalytic transfer hydrogenation reaction.
• Authors of publication: Gülcemal, Süleyman; Gökçe, Aytaç Gürhan; Cetinkaya, Bekir
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7305 - 7311
• a: 9.7923 ± 0.0002 Å
• b: 15.4117 ± 0.0003 Å
• c: 13.5711 ± 0.0003 Å
• α: 90°
• β: 97.422 ± 0.002°
• γ: 90°
• Cell volume: 2030.94 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No