Information card for entry 4067005

Structure parameters

• Common name: 7-KetoMes-Ir(cod)Cl
• Formula: C36 H40 Cl3 Ir N2 O2
• Calculated formula: C35 H38 Cl Ir N2 O2
• SMILES: [Ir]123(Cl)(=C4N(C(=O)c5c(C(=O)N4c4c(cc(cc4C)C)C)cccc5)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]3=[CH]2CC4
• Title of publication: A Seven-MemberedN,N′-Diamidocarbene
• Authors of publication: Hudnall, Todd W.; Tennyson, Andrew G.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4569
• a: 10.1581 ± 0.0008 Å
• b: 13.463 ± 0.001 Å
• c: 13.917 ± 0.0011 Å
• α: 111.708 ± 0.002°
• β: 91.343 ± 0.002°
• γ: 90.782 ± 0.002°
• Cell volume: 1767.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No