Information card for entry 7056558

Structure parameters

• Formula: C20 H12 Br2
• Calculated formula: C20 H12 Br2
• SMILES: Brc1c(c2c(cc1)cccc2)c1c(Br)ccc2ccccc12
• Title of publication: Reconnaissance of reactivity of an Ag(ii)SO4 one-electron oxidizer towards naphthalene derivatives
• Authors of publication: Budniak, Adam K.; Masny, Michał; Prezelj, Kristina; Grzeszkiewicz, Mikołaj; Gawraczyński, Jakub; Dobrzycki, Łukasz; Cyrański, Michał K.; Koźmiński, Wiktor; Mazej, Zoran; Fijałkowski, Karol J.; Grochala, Wojciech; Leszczyński, Piotr J.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 10742 - 10749
• a: 7.3184 ± 0.0005 Å
• b: 12.8258 ± 0.0009 Å
• c: 18.0272 ± 0.0013 Å
• α: 109.369 ± 0.002°
• β: 90.011 ± 0.002°
• γ: 102.874 ± 0.002°
• Cell volume: 1551.16 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No