Information card for entry 4113178

Structure parameters

• Common name: (IBiox6)Ir(CO)2Cl
• Chemical name: Dispiro(cyclohexane-1,3'-(1,3)oxazolo(3',2':3,4)imidazolo(5,1-b)(1,3) oxazole-7',1"-cyclohexane-5'-ylidine))-dicarbonyl-chloro-iridium
• Formula: C19 H24 Cl Ir N2 O4
• Calculated formula: C19 H24 Cl Ir N2 O4
• SMILES: C1(=[Ir](C#[O])(C#[O])Cl)N2C3(COC2=C2N1C1(CO2)CCCCC1)CCCCC3
• Title of publication: Sterically Demanding, Bioxazoline-Derived N-Heterocyclic Carbene Ligands with Restricted Flexibility for Catalysis
• Authors of publication: Gereon Altenhoff; Richard Goddard; Christian W. Lehmann; Frank Glorius
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15195 - 15201
• a: 13.1029 ± 0.0002 Å
• b: 9.5315 ± 0.0001 Å
• c: 16.4726 ± 0.0002 Å
• α: 90°
• β: 105.399 ± 0.001°
• γ: 90°
• Cell volume: 1983.41 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0305
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No