Information card for entry 7158240

Structure parameters

• Formula: C6 H10 Br I N2
• Calculated formula: C6 H10 Br I N2
• SMILES: c1(n(cc[n+]1CC)C)I.[Br-]
• Title of publication: Halogen bonding effect on electrochemical anion oxidation in ionic liquids.
• Authors of publication: Alvarez, Marie Stacey; Houzé, Cedric; Groni, Sihem; Schöllhorn, Bernd; Fave, Claire
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 35
• Pages of publication: 7587 - 7593
• a: 11.7188 ± 0.0009 Å
• b: 11.8757 ± 0.0009 Å
• c: 13.5901 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.3 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No