Information card for entry 4028427

Structure parameters

• Formula: C41 H30 B Cl2 F4 Ir N4 O2
• Calculated formula: C41 H30 B Cl2 F4 Ir N4 O2
• SMILES: [Ir]123([n]4c(c5ccccc25)cccc4)([n]2oc(cc2c2[n]1oc(c2)c1ccccc1)c1ccccc1)[n]1c(cccc1)c1ccccc31.ClCCl.[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: 13.547 ± 0.0002 Å
• b: 14.1554 ± 0.0002 Å
• c: 19.7922 ± 0.0003 Å
• α: 90°
• β: 96.101 ± 0.002°
• γ: 90°
• Cell volume: 3773.92 ± 0.1 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 8
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No