Information card for entry 7244090

Structure parameters

• Chemical name: 3-iodo-1-(3-nitrophenyl)prop-2-yn-1-one
• Formula: C9 H4 I N O3
• Calculated formula: C9 H4 I N O3
• Title of publication: A family of powerful halogen-bond donors: A structural and theoretical analysis of triply activated 3-iodo-1-phenylprop-2-yn-1-ones
• Authors of publication: Panikkattu, Vinu V.; Sinha, Abhijeet Shekhar; Aakeröy, Christer
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.8676 ± 0.0009 Å
• b: 11.0423 ± 0.001 Å
• c: 13.0715 ± 0.0011 Å
• α: 82.581 ± 0.007°
• β: 74.932 ± 0.009°
• γ: 77.837 ± 0.009°
• Cell volume: 932.79 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 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: 0.0614
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No