Information card for entry 4028426

Structure parameters

• Formula: C18 H12 N2 O2
• Calculated formula: C18 H12 N2 O2
• SMILES: c1(cc(c2ccccc2)on1)c1cc(c2ccccc2)on1
• 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: 5.8521 ± 0.0002 Å
• b: 8.9267 ± 0.0003 Å
• c: 13.1255 ± 0.0005 Å
• α: 98.92 ± 0.003°
• β: 91.029 ± 0.003°
• γ: 96.137 ± 0.003°
• Cell volume: 673.08 ± 0.04 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No