Information card for entry 7239797

Structure parameters

• Formula: C22 H18 N4 Se2
• Calculated formula: C22 H18 N4 Se2
• Title of publication: Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.
• Authors of publication: Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 3817 - 3824
• a: 5.7832 ± 0.0005 Å
• b: 7.7601 ± 0.0007 Å
• c: 12.0835 ± 0.0011 Å
• α: 77.499 ± 0.002°
• β: 78.664 ± 0.002°
• γ: 73.377 ± 0.002°
• Cell volume: 502.02 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No