Information card for entry 7063002

Structure parameters

• Formula: C54 H45 Cu2 I2 P3
• Calculated formula: C54 H45 Cu2 I2 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: 10.3589 ± 0.0004 Å
• b: 20.5853 ± 0.0007 Å
• c: 11.7439 ± 0.0006 Å
• α: 90°
• β: 105.593 ± 0.004°
• γ: 90°
• Cell volume: 2412.11 ± 0.18 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No