Information card for entry 4063918

Structure parameters

• Common name: kms239
• Chemical name: kms239
• Formula: C35 H44 Ir N4 P
• Calculated formula: C35 H44 Ir N4 P
• SMILES: c12c3cccc1CN1C(N(C=C1)c1c(cc(cc1C)C)C)=[IrH2]2(=C1N(C3)C=CN1c1c(cc(cc1C)C)C)[P](C)(C)C
• 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: 11.1573 ± 0.0003 Å
• b: 10.3737 ± 0.0003 Å
• c: 28.4376 ± 0.0007 Å
• α: 90°
• β: 97.465 ± 0.002°
• γ: 90°
• Cell volume: 3263.54 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No