Information card for entry 7056569

Structure parameters

• Formula: C20 H12 Br2
• Calculated formula: C20 H12 Br2
• SMILES: Brc1c(c2c(cc1)cccc2)c1cccc2ccc(Br)cc12
• 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: 16.4376 ± 0.0011 Å
• b: 12.9727 ± 0.0009 Å
• c: 7.2813 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1552.66 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No