Information card for entry 4082345

Structure parameters

• Formula: C47 H42 Ir N4
• Calculated formula: C47 H42 Ir N4
• SMILES: [Ir]1234(=C5N(c6c1c(N1C=2N(c2c1cccc2)c1c(C)cc(C)cc1C)ccc6)c1c(N5c2c(C)cc(C)cc2C)cccc1)C[CH]3=[CH]4c1ccccc1
• Title of publication: Mechanistic Studies of Alkene Isomerization Catalyzed by CCC-Pincer Complexes of Iridium
• Authors of publication: Knapp, Spring Melody M.; Shaner, Sarah E.; Kim, Daniel; Shopov, Dimitar Y.; Tendler, Jennifer A.; Pudalov, David M.; Chianese, Anthony R.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 473
• a: 15.04543 ± 0.00017 Å
• b: 15.4169 ± 0.00017 Å
• c: 21.5872 ± 0.0003 Å
• α: 90°
• β: 108.935 ± 0.0014°
• γ: 90°
• Cell volume: 4736.27 ± 0.11 ų
• Cell temperature: 109.9 ± 0.14 K
• Ambient diffraction temperature: 109.9 ± 0.14 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No