Information card for entry 7244086

Structure parameters

• Chemical name: 3-iodo-1-(4-nitrophenyl)prop-2-yn-1-one
• Formula: C9 H4 I N O3
• Calculated formula: C9 H4 I N O3
• SMILES: IC#CC(=O)c1ccc(N(=O)=O)cc1
• 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: 4.0639 ± 0.0001 Å
• b: 23.333 ± 0.001 Å
• c: 10.0221 ± 0.0004 Å
• α: 90°
• β: 93.341 ± 0.003°
• γ: 90°
• Cell volume: 948.71 ± 0.06 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0409
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No