Information card for entry 4501025

Structure parameters

• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• 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: 7.2902 ± 0.0004 Å
• b: 11.9959 ± 0.0007 Å
• c: 14.9283 ± 0.0009 Å
• α: 90°
• β: 102.195 ± 0.001°
• γ: 90°
• Cell volume: 1276.06 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No