Information card for entry 7157331

Structure parameters

• Formula: C13 H14 I N3
• Calculated formula: C13 H14 I N3
• Title of publication: π-Extended push-pull azo-pyrrole photoswitches: synthesis, solvatochromism and optical band gaps.
• Authors of publication: Balam-Villarreal, J A; López-Mayorga, B J; Gallardo-Rosas, D; Toscano, R. A.; Carreón-Castro, M P; Basiuk, V. A.; Cortés-Guzmán, F; López-Cortés, J G; Ortega-Alfaro, M C
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1657 - 1670
• a: 11.5238 ± 0.001 Å
• b: 9.5869 ± 0.0009 Å
• c: 12.6216 ± 0.0011 Å
• α: 90°
• β: 106.002 ± 0.003°
• γ: 90°
• Cell volume: 1340.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No