Information card for entry 1551336

Structure parameters

• Formula: C19 H21 Br O10
• Calculated formula: C19 H21 Br O10
• SMILES: BrC#CC#CCO[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=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: 7.2835 ± 0.0002 Å
• b: 12.3657 ± 0.0004 Å
• c: 24.4205 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.45 ± 0.13 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No