Information card for entry 7246447

Structure parameters

• Formula: C13 H9 N3 O4 Se
• Calculated formula: C13 H9 N3 O4 Se
• Title of publication: On the inverse correlation between the hydrogen bond strength and chalcogen bond strength in the cyclic supramolecular heterosynthon [–Se–N]⋯[HOOC–]
• Authors of publication: Lan, Honghong; Miao, Shaobin; Zhang, Yu; Wang, Weizhou
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 2159 - 2164
• a: 6.7936 ± 0.0002 Å
• b: 7.348 ± 0.0003 Å
• c: 14.7847 ± 0.0005 Å
• α: 76.886 ± 0.003°
• β: 76.865 ± 0.003°
• γ: 69.4 ± 0.004°
• Cell volume: 663.98 ± 0.04 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No