Information card for entry 4516816

Structure parameters

• Formula: C11 H8 Br N O
• Calculated formula: C11 H8 Br N O
• SMILES: Brc1cc2c(cc1)cc(cc2)C(=O)N
• Title of publication: Thiolate versus Selenolate: Structure, Stability, and Charge Transfer Properties.
• Authors of publication: Ossowski, Jakub; Wächter, Tobias; Silies, Laura; Kind, Martin; Noworolska, Agnieszka; Blobner, Florian; Gnatek, Dominika; Rysz, Jakub; Bolte, Michael; Feulner, Peter; Terfort, Andreas; Cyganik, Piotr; Zharnikov, Michael
• Journal of publication: ACS nano
• Year of publication: 2015
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 4508 - 4526
• a: 18.518 ± 0.0016 Å
• b: 6.151 ± 0.0003 Å
• c: 8.6436 ± 0.0008 Å
• α: 90°
• β: 90.291 ± 0.007°
• γ: 90°
• Cell volume: 984.53 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No