Information card for entry 1546737

Structure parameters

• Formula: C14 H14 Br N3 O3 S
• Calculated formula: C14 H14 Br N3 O3 S
• SMILES: C1(=O)c2ccccc2S(=O)([O-])=N1.c1(c[nH+]ccc1N(C)C)Br
• 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: 7.2107 ± 0.0003 Å
• b: 8.5679 ± 0.0004 Å
• c: 12.2391 ± 0.0005 Å
• α: 86.641 ± 0.002°
• β: 79.084 ± 0.002°
• γ: 87.121 ± 0.002°
• Cell volume: 740.59 ± 0.06 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: 0.0388
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No