Information card for entry 7239798

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: 5.7217 ± 0.0007 Å
• b: 14.197 ± 0.002 Å
• c: 25.666 ± 0.003 Å
• α: 90°
• β: 92.162 ± 0.005°
• γ: 90°
• Cell volume: 2083.4 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No