Information card for entry 7126005

Structure parameters

• Formula: C14 H17 N3 O5
• Calculated formula: C14 H17 N3 O5
• SMILES: O(c1c(N(=O)=O)cc(N(=O)=O)cc1)/N=C1/C(C)(C)CCCC1
• 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: 7.1763 ± 0.0001 Å
• b: 28.9373 ± 0.0004 Å
• c: 7.067 ± 0.0001 Å
• α: 90°
• β: 92.186 ± 0.001°
• γ: 90°
• Cell volume: 1466.48 ± 0.04 ų
• Cell temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No