Information card for entry 7156843

Structure parameters

• Formula: C21 H17 I N3 O P
• Calculated formula: C21 H17 I N3 O P
• Title of publication: Highly functionalised (γ-azido/γ-fluoro-β-iodo/)vinyl derivatives from phosphorus based allenes or allenoates: IO halogen bonding interactions.
• Authors of publication: Anitha, Mandala; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5736 - 5748
• a: 9.1543 ± 0.0003 Å
• b: 10.061 ± 0.0004 Å
• c: 22.0753 ± 0.0009 Å
• α: 90°
• β: 91.464 ± 0.003°
• γ: 90°
• Cell volume: 2032.5 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No