Information card for entry 4516815

Structure parameters

• Formula: C11 H6 Br N
• Calculated formula: C11 H6 Br 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: 4.7861 ± 0.0007 Å
• b: 5.9851 ± 0.0009 Å
• c: 7.9546 ± 0.0011 Å
• α: 83.224 ± 0.012°
• β: 75.23 ± 0.011°
• γ: 84.63 ± 0.012°
• Cell volume: 218.31 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1279
• Residual factor for significantly intense reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.3192
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No