Information card for entry 1551448

Structure parameters

• Formula: C24 H10 Br4
• Calculated formula: C24 H10 Br4
• SMILES: C(=C(C#Cc1ccccc1)C#CC#CC(=C(Br)Br)C#Cc1ccccc1)(Br)Br
• Title of publication: Polyyne formation via skeletal rearrangement induced by atomic manipulation
• Authors of publication: Niko Pavlicek; Przemyslaw Gawel; Daniel R. Kohn; Zsolt Majzik; Yaoyao Xiong; Gerhard Meyer; Harry L. Anderson; Leo Gross
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 853 - 858
• a: 12.0069 ± 0.0004 Å
• b: 3.9729 ± 0.0002 Å
• c: 22.0798 ± 0.0007 Å
• α: 90°
• β: 100.208 ± 0.003°
• γ: 90°
• Cell volume: 1036.58 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0504
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes