Information card for entry 7244091

Structure parameters

• Chemical name: 4-(3-iodoprop-2-ynoyl)benzonitrile
• Formula: C10 H4 I N O
• Calculated formula: C10 H4 I N O
• SMILES: IC#CC(=O)c1ccc(cc1)C#N
• 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: 4.06532 ± 0.00016 Å
• b: 24.0246 ± 0.0011 Å
• c: 9.7176 ± 0.0004 Å
• α: 90°
• β: 96.002 ± 0.004°
• γ: 90°
• Cell volume: 943.89 ± 0.07 ų
• Cell temperature: 100.02 ± 0.19 K
• Ambient diffraction temperature: 100.02 ± 0.19 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: 0.0434
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No