Information card for entry 1549881

Structure parameters

• Formula: C13 H8 Br N O Se
• Calculated formula: C13 H8 Br N O Se
• SMILES: [Se]1N(c2ccccc2Br)C(=O)c2c1cccc2
• Title of publication: Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br···π interaction in an ebselen derivative <i>via</i> experimental and theoretical electron-density analysis
• Authors of publication: Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 647 - 653
• a: 7.6043 ± 0.0007 Å
• b: 13.4161 ± 0.0013 Å
• c: 11.8847 ± 0.0011 Å
• α: 90°
• β: 103.676 ± 0.003°
• γ: 90°
• Cell volume: 1178.1 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0162
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No