Information card for entry 1546736

Structure parameters

• Formula: C13 H11 Br N2 O3 S
• Calculated formula: C13 H11 Br N2 O3 S
• SMILES: C1(=O)c2ccccc2S(=O)(=O)N1[Br][n]1ccc(cc1)C
• Title of publication: Toward a reverse hierarchy of halogen bonding between bromine and iodine
• Authors of publication: Aubert, Emmanuel; Espinosa, Enrique; Nicolas, Irène; Jeannin, Olivier; Fourmigué, Marc
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 6.9455 ± 0.0013 Å
• b: 8.1993 ± 0.0014 Å
• c: 13.825 ± 0.002 Å
• α: 97.886 ± 0.007°
• β: 97.939 ± 0.008°
• γ: 109.479 ± 0.008°
• Cell volume: 720.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No