Information card for entry 4032839

Structure parameters

• Formula: C22 H13 Br S
• Calculated formula: C22 H13 Br S
• SMILES: Brc1c2c(cc3c(cccc3)c2)c(c2ccsc12)c1ccccc1
• Title of publication: PBr3-Mediated Cyclization of 1,7-Diyn-3,6-bis(propargyl carbonate)s: Synthesis of 5-Bromotetracenes.
• Authors of publication: Sun, Ning; Chen, Haoyi; Li, Xiangdong; Xu, Murong; Gan, Yi; Zhang, Liangwei; Liu, Yuanhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10051 - 10061
• a: 11.5087 ± 0.0018 Å
• b: 12.063 ± 0.0018 Å
• c: 13.724 ± 0.002 Å
• α: 94.057 ± 0.003°
• β: 96.328 ± 0.003°
• γ: 118.373 ± 0.003°
• Cell volume: 1649.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No