Information card for entry 7126006

Structure parameters

• Formula: C9 H9 N3 O5
• Calculated formula: C9 H9 N3 O5
• SMILES: O(N=C(C)C)c1ccc(N(=O)=O)cc1N(=O)=O
• Title of publication: Experimental evidence of chalcogen bonding at oxygen.
• Authors of publication: Fellowes, Thomas; Harris, Benjamin L.; White, Jonathan M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 22
• Pages of publication: 3313 - 3316
• a: 5.4911 ± 0.0001 Å
• b: 10.5173 ± 0.0002 Å
• c: 18.2619 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.65 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No