Information card for entry 7244089

Structure parameters

• Chemical name: 3-(3-iodopropioloyl)benzonitrile
• Formula: C10 H4 I N O
• Calculated formula: C10 H4 I N O
• 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: 5.6138 ± 0.0003 Å
• b: 7.8625 ± 0.0004 Å
• c: 11.1133 ± 0.0005 Å
• α: 104.33 ± 0.002°
• β: 96.117 ± 0.002°
• γ: 94.399 ± 0.003°
• Cell volume: 469.84 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0402
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No