Information card for entry 2012047

Structure parameters

• Chemical name: N,N-Dimethylcarbamato-bis(η^2^-cyclooctene)iridium(I)
• Formula: C19 H34 Ir N S2
• Calculated formula: C19 H34 Ir N S2
• SMILES: N(C1=[S][Ir]23([CH]4=[CH]2CCCCCC4)(S1)[CH]1CCCCCC[CH]3=1)(C)C
• Title of publication: Bis(η^2^-cyclooctene)(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')iridium(I), the first example of a tetracoordinate Ir^I^ complex containing two π-bonded monoolefin ligands
• Authors of publication: Dahlenburg, Lutz; Kühnlein, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 709 - 710
• a: 17.9277 ± 0.001 Å
• b: 15.2675 ± 0.0008 Å
• c: 7.662 ± 0.003 Å
• α: 90°
• β: 96.39 ± 0.01°
• γ: 90°
• Cell volume: 2084.1 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes