Information card for entry 4132145

Structure parameters

• Formula: C13 H10 N4 O7
• Calculated formula: C13 H10 N4 O7
• SMILES: C1(=O)N(C(=O)C(=C\c2ccc(cc2N(=O)=O)N(=O)=O)/C(=O)N1C)C
• Title of publication: Dynamic Covalent Metathesis in the C═C/C═N Exchange between Knoevenagel Compounds and Imines.
• Authors of publication: Gu, Ruirui; Flidrova, Karolina; Lehn, Jean-Marie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5560 - 5568
• a: 7.5143 ± 0.0003 Å
• b: 12.9125 ± 0.0004 Å
• c: 13.961 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1354.61 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0362
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No