Information card for entry 4028428

Structure parameters

• Formula: C21 H12 Br N2 O5 Re
• Calculated formula: C21 H12 Br N2 O5 Re
• 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: 21.8354 ± 0.0007 Å
• b: 12.8132 ± 0.0004 Å
• c: 7.0674 ± 0.0002 Å
• α: 90°
• β: 92.155 ± 0.003°
• γ: 90°
• Cell volume: 1975.93 ± 0.1 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130.2 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No