Information card for entry 4082320

Structure parameters

• Formula: C39 H35 Cl3 Ir N4
• Calculated formula: C39 H35 Cl3 Ir N4
• SMILES: [Ir]12(Cl)([Cl]CCl)=C3N(c4c1c(N1C=2N(c2c(cc(cc2C)C)C)c2c1cccc2)ccc4)c1ccccc1N3c1c(cc(cc1C)C)C
• Title of publication: Acceptorless Alkane Dehydrogenation Catalyzed by Iridium CCC-Pincer Complexes
• Authors of publication: Chianese, Anthony R.; Drance, Myles J.; Jensen, Kelsey H.; McCollom, Samuel P.; Yusufova, Nevin; Shaner, Sarah E.; Shopov, Dimitar Y.; Tendler, Jennifer A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 457
• a: 9.6026 ± 0.0008 Å
• b: 14.5545 ± 0.0011 Å
• c: 15.262 ± 0.0011 Å
• α: 77.741 ± 0.006°
• β: 74.571 ± 0.006°
• γ: 74.955 ± 0.007°
• Cell volume: 1962 ± 0.3 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0197
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No