Information card for entry 7129870

Structure parameters

• Formula: C39 H28 N2 O5
• Calculated formula: C39 H28 N2 O5
• Title of publication: New chiral ECD-Raman spectroscopy of atropisomeric naphthalenediimides
• Authors of publication: Machalska, Ewa; Zając, Grzegorz; Baranska, Malgorzata; Bouř, Petr; Kaczorek, Dorota; Kawęcki, Robert; Rode, Joanna E.; Lyczko, Krzysztof; Dobrowolski, Jan Cz.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.8341 ± 0.0003 Å
• b: 8.3172 ± 0.0002 Å
• c: 14.9538 ± 0.0005 Å
• α: 90°
• β: 98.765 ± 0.003°
• γ: 90°
• Cell volume: 1454.66 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No