Information card for entry 4501026

Structure parameters

• Formula: C22 H18 N2 O5
• Calculated formula: C22 H18 N2 O5
• 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: 12.7242 ± 0.0006 Å
• b: 20.4744 ± 0.001 Å
• c: 7.5919 ± 0.0004 Å
• α: 90°
• β: 114.921 ± 0.001°
• γ: 90°
• Cell volume: 1793.69 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1201
• 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