Information card for entry 2242117

Structure parameters

• Chemical name: <i>tert</i>-Butyl (5-iodopenta-2,4-diyn-1-yl)carbamate
• Formula: C10 H12 I N O2
• Calculated formula: C10 H12 I N O2
• SMILES: C(#CC#CCNC(=O)OC(C)(C)C)I
• Title of publication: Isomorphous crystal structures of chlorodiacetylene and iododiacetylene derivatives: simultaneous hydrogen and halogen bonds on carbonyl
• Authors of publication: Baillargeon, Pierre; Rahem, Tarik; Caron-Duval, Édouard; Tremblay, Jacob; Fortin, Cloé; Blais, Étienne; Fan, Victor; Fortin, Daniel; Dory, Yves L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1175 - 1179
• a: 11.1587 ± 0.0016 Å
• b: 9.0288 ± 0.0013 Å
• c: 12.9899 ± 0.0018 Å
• α: 90°
• β: 108.731 ± 0.002°
• γ: 90°
• Cell volume: 1239.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes