Information card for entry 7062999

Structure parameters

• Formula: C54 H44.96 Cu I P3
• Calculated formula: C54 H44.95 Cu I P3
• Title of publication: Cu-catalyzed cycloaddition of aryl azides to 1-iodobuta-1,3-diynes: an experimental and quantum chemical study of unusual regiochemistry
• Authors of publication: Govdi, Anastasia I.; Danilkina, Natalia A.; Shtyrov, Andrey A.; Ryazantsev, Mikhail N.; Kim, Mia D.; Kryukova, Mariya A.; Balova, Irina A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 4831 - 4845
• a: 13.11763 ± 0.00014 Å
• b: 14.31799 ± 0.00012 Å
• c: 14.44658 ± 0.0001 Å
• α: 71.8942 ± 0.0007°
• β: 84.0976 ± 0.0008°
• γ: 87.9689 ± 0.0008°
• Cell volume: 2565.29 ± 0.04 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 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: 0.0348
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No