Information card for entry 4028425

Structure parameters

• Formula: C36 H36 B F4 Ir N4 O2
• Calculated formula: C36 H36 B F4 Ir N4 O2
• SMILES: c1cccc2c3ccccc3[Ir]34(c5c(c6cccc[n]36)cccc5)([n]12)[n]1c(c2cc(CCCC)o[n]42)cc(CCCC)o1.[B](F)(F)(F)[F-]
• Title of publication: A Click Chemistry Approach to 5,5'-Disubstituted-3,3'-Bisisoxazoles from Dichloroglyoxime and Alkynes: Luminescent Organometallic Iridium and Rhenium Bisisoxazole Complexes
• Authors of publication: Phillip L. van der Peet; Timothy U. Connell; Christian Gunawan; Jonathan M. White; Paul S. Donnelly; Spencer J. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7298 - 7304
• a: 10.3409 ± 0.0003 Å
• b: 10.4801 ± 0.0004 Å
• c: 15.8279 ± 0.0005 Å
• α: 85.762 ± 0.003°
• β: 88.992 ± 0.003°
• γ: 73.461 ± 0.003°
• Cell volume: 1639.85 ± 0.1 ų
• Cell temperature: 115 ± 0.2 K
• Ambient diffraction temperature: 115 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No