Information card for entry 4501023

Structure parameters

• Formula: C14 H9 N O4
• Calculated formula: C14 H9 N O4
• SMILES: O=C1N(C(=O)c2c3c1cccc3ccc2)CC(=O)O
• 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: 8.3327 ± 0.0003 Å
• b: 18.8237 ± 0.0007 Å
• c: 7.0193 ± 0.0003 Å
• α: 90°
• β: 91.799 ± 0.001°
• γ: 90°
• Cell volume: 1100.45 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No