Information card for entry 1574556

Structure parameters

• Formula: C14 H9 N3 O6 Se
• Calculated formula: C14 H9 N3 O6 Se
• SMILES: c12n[se]nc1cccc2.c1(cc(cc(c1)C(=O)O)N(=O)=O)C(=O)O
• 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: 11.3555 ± 0.0004 Å
• b: 9.1502 ± 0.0003 Å
• c: 7.1692 ± 0.0004 Å
• α: 90°
• β: 99.648 ± 0.005°
• γ: 90°
• Cell volume: 734.38 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0756
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No