Information card for entry 4501024

Structure parameters

• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: C1(=O)c2c3c(C(=O)N1CCC(=O)O)cccc3ccc2
• Title of publication: Structures of Bifunctional Molecules Containing Two Very Different Supramolecular Synthons: Carboxylic Acid and Strong π···π Stacking 1,8-Naphthalimide Ring
• Authors of publication: Reger, Daniel L.; Debreczeni, Agota; Horger, Jacob J.; Smith, Mark D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4068
• a: 19.6828 ± 0.0019 Å
• b: 9.6776 ± 0.0009 Å
• c: 14.1849 ± 0.0014 Å
• α: 90°
• β: 114.061 ± 0.002°
• γ: 90°
• Cell volume: 2467.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No