Information card for entry 7206437

Structure parameters

• Formula: C15 H15 N2.5 O0.5
• Calculated formula: C14 H12 N2 O3
• SMILES: O=C1/C(C=C(C=C1)N(=O)=O)=C\NCc1ccccc1
• Title of publication: Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations.
• Authors of publication: Dutta, Arpan; Jana, Atish Dipankar; Gangopadhyay, Sumana; Das, Kalyan Kumar; Marek, Jaromir; Marek, Radek; Brus, Jiri; Ali, Mahammad
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 35
• Pages of publication: 15845 - 15853
• a: 6.3306 ± 0.0002 Å
• b: 20.0666 ± 0.0007 Å
• c: 9.8174 ± 0.0002 Å
• α: 90°
• β: 106.713 ± 0.004°
• γ: 90°
• Cell volume: 1194.46 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No