Information card for entry 2210615

Structure parameters

• Chemical name: 5-nitroisatin
• Formula: C8 H4 N2 O4
• Calculated formula: C8 H4 N2 O4
• SMILES: N1C(=O)C(=O)c2cc(N(=O)=O)ccc12
• Title of publication: A hydrogen-bonded chain of edge-fused rings in 5-nitroisatin
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4572 - o4574
• a: 5.5595 ± 0.0006 Å
• b: 12.0772 ± 0.0013 Å
• c: 12.2795 ± 0.0014 Å
• α: 87.322 ± 0.003°
• β: 87.355 ± 0.003°
• γ: 83.049 ± 0.003°
• Cell volume: 816.85 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1785
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes