Information card for entry 7060093

Structure parameters

• Formula: C10 H12 Br2
• Calculated formula: C10 H12 Br2
• Title of publication: Chalcogen bonding interactions in chelating, chiral bis(selenocyanates)
• Authors of publication: Huynh, Huu-Tri; Jeannin, Olivier; Aubert, Emmanuel; Espinosa, Enrique; Fourmigué, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 76 - 84
• a: 8.2203 ± 0.0008 Å
• b: 14.6643 ± 0.0016 Å
• c: 9.438 ± 0.0009 Å
• α: 90°
• β: 110.312 ± 0.003°
• γ: 90°
• Cell volume: 1066.96 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No