Information card for entry 7156849

Structure parameters

• Formula: C21 H16 Cl I N3 O P
• Calculated formula: C21 H16 Cl 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: 29.548 ± 0.004 Å
• b: 8.3033 ± 0.0008 Å
• c: 8.5609 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2100.4 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No