Information card for entry 2014549

Structure parameters

• Chemical name: 3-Nitrophthalimide
• Formula: C8 H4 N2 O4
• Calculated formula: C8 H4 N2 O4
• SMILES: N1C(=O)c2c(C1=O)c(ccc2)N(=O)=O
• Title of publication: Isomeric nitrophthalimides: sheets built from N—H···O and C—H···O hydrogen bonds
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o872 - o875
• a: 8.2208 ± 0.0002 Å
• b: 13.0786 ± 0.0004 Å
• c: 13.9233 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1496.99 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes