Information card for entry 1543243

Structure parameters

• Formula: C10 H13 N O2
• Calculated formula: C10 H13 N O2
• SMILES: C(C)(C)(C)OC(=O)NCC#CC#C
• Title of publication: Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds
• Authors of publication: Baillargeon, Pierre; Caron-Duval, Édouard; Pellerin, Émilie; Gagné, Simon; Dory, Yves
• Journal of publication: Crystals
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 37
• a: 9.3613 ± 0.0015 Å
• b: 9.3135 ± 0.0014 Å
• c: 11.8981 ± 0.0019 Å
• α: 90°
• β: 102.497 ± 0.005°
• γ: 90°
• Cell volume: 1012.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No