Information card for entry 1574560

Structure parameters

• Formula: C15 H12 N2 O4 Se
• Calculated formula: C15 H12 N2 O4 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: 7.4596 ± 0.0004 Å
• b: 12.3445 ± 0.0006 Å
• c: 8.6525 ± 0.0004 Å
• α: 90°
• β: 112.155 ± 0.006°
• γ: 90°
• Cell volume: 737.94 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0417
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No