Information card for entry 7247285

Structure parameters

• Formula: C20 H14 N4 Se2
• Calculated formula: C20 H14 N4 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: 8.8342 ± 0.0015 Å
• b: 14.079 ± 0.003 Å
• c: 7.6447 ± 0.0014 Å
• α: 90°
• β: 110.592 ± 0.007°
• γ: 90°
• Cell volume: 890.1 ± 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: 0.021
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No