Information card for entry 1543244

Structure parameters

• Formula: C10 H12 Br N O2
• Calculated formula: C10 H12 Br N O2
• SMILES: BrC#CC#CCNC(=O)OC(C)(C)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: 10.4435 ± 0.0016 Å
• b: 9.209 ± 0.0015 Å
• c: 12.2744 ± 0.0019 Å
• α: 90°
• β: 102.599 ± 0.004°
• γ: 90°
• Cell volume: 1152.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No