Information card for entry 1551335

Structure parameters

• Formula: C19 H21 Br O10
• Calculated formula: C19 H21 Br O10
• SMILES: O=C(C)O[C@@H]1[C@@H](COC(=O)C)O[C@@H](OCC#CC#CCBr)[C@@H]([C@H]1OC(=O)C)OC(=O)C
• Title of publication: A multistep single-crystal-to-single-crystal bromodiacetylene dimerization
• Authors of publication: Tobias N. Hoheisel; Stephen Schrettl; Roman Marty; Tanya K. Todorova; Clemence Corminboeuf; Andrzej Sienkiewicz; Rosario Scopelliti; W. Bernd Schweizer; Holger Frauenrath
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 327 - 334
• a: 28.5038 ± 0.0003 Å
• b: 6.6628 ± 0.0006 Å
• c: 13.4137 ± 0.0007 Å
• α: 90°
• β: 117.232 ± 0.002°
• γ: 90°
• Cell volume: 2265.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No