Information card for entry 7159920

Structure parameters

• Formula: C18 H16 N4
• Calculated formula: C18 H16 N4
• SMILES: n1(C)c(/N=N/c2ccc(cc2)/C=C/c2ccncc2)ccc1
• Title of publication: Structure and isomerization behavior relationships of new push-pull azo-pyrrole photoswitches.
• Authors of publication: Gallardo-Rosas, D; Guevara-Vela, J M; Rocha-Rinza, T; Toscano, R. A.; López-Cortés, J G; Ortega-Alfaro, M C
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 4123 - 4134
• a: 11.0543 ± 0.0016 Å
• b: 7.6061 ± 0.0011 Å
• c: 18.348 ± 0.003 Å
• α: 90°
• β: 97.582 ± 0.003°
• γ: 90°
• Cell volume: 1529.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No