Information card for entry 4063919

Structure parameters

• Common name: kms231
• Chemical name: kms231
• Formula: C34 H37 Cl6 Ir N4
• Calculated formula: C34 H37 Cl6 Ir N4
• SMILES: c12c3cccc1CN1C(N(C=C1)c1c(cc(cc1C)C)C)=[Ir]2(=C1N(C3)C=CN1c1c(cc(cc1C)C)C)(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis, Structure, and Reactivity of Iridium NHC Pincer Complexes
• Authors of publication: Schultz, Katherine M.; Goldberg, Karen I.; Gusev, Dmitry G.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1429
• a: 7.9882 ± 0.0002 Å
• b: 21.6841 ± 0.0006 Å
• c: 20.0752 ± 0.0005 Å
• α: 90°
• β: 90.149 ± 0.001°
• γ: 90°
• Cell volume: 3477.35 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No