Information card for entry 7247280

Structure parameters

• Formula: C12 H12 N2 Se2
• Calculated formula: C12 H12 N2 Se2
• Title of publication: Chalcogen bonding interactions in a series of aromatic selenocyanates
• Authors of publication: Alfuth, Jan; Jeannin, Olivier; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 37
• Pages of publication: 5316 - 5323
• a: 18.046 ± 0.0012 Å
• b: 8.3234 ± 0.0005 Å
• c: 18.3738 ± 0.0012 Å
• α: 90°
• β: 118.457 ± 0.003°
• γ: 90°
• Cell volume: 2426.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No