Information card for entry 1574557

Structure parameters

• Formula: C12 H8 N2 O4 S Se
• Calculated formula: C12 H8 N2 O4 S Se
• Title of publication: Strong supramolecular synthons assembled by hydrogen bonds and chalcogen bonds
• Authors of publication: Zhang, Yu; Sun, Xiaotian; Wang, Weizhou
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 3439 - 3443
• a: 3.8144 ± 0.0011 Å
• b: 22.357 ± 0.007 Å
• c: 15.964 ± 0.005 Å
• α: 90°
• β: 93.581 ± 0.009°
• γ: 90°
• Cell volume: 1358.7 ± 0.7 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No