Information card for entry 7206438

Structure parameters

• Formula: C15 H11 N2
• Calculated formula: C15 H11 N2
• SMILES: [nH]1nc(cc1c1ccccc1)c1ccccc1
• 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: 16.8348 ± 0.001 Å
• b: 16.8841 ± 0.0007 Å
• c: 17.4604 ± 0.001 Å
• α: 90°
• β: 109.748 ± 0.007°
• γ: 90°
• Cell volume: 4671.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No