Information card for entry 7060091

Structure parameters

• Formula: C12 H12 N2 Se2
• Calculated formula: C12 H12 N2 Se2
• 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: 8.5502 ± 0.0006 Å
• b: 7.009 ± 0.0004 Å
• c: 22.6261 ± 0.0015 Å
• α: 90°
• β: 90.121 ± 0.003°
• γ: 90°
• Cell volume: 1355.94 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No