Information card for entry 4126580

Structure parameters

• Formula: C28 H18 N2 O2
• Calculated formula: C28 H18 N2 O2
• SMILES: O=C1/C(N(c2c1cccc2)c1ccccc1)=C1\N(c2c(C1=O)cccc2)c1ccccc1
• Title of publication: N,N′-Disubstituted Indigos as Readily Available Red-Light Photoswitches with Tunable Thermal Half-Lives
• Authors of publication: Huang, Chung-Yang; Bonasera, Aurelio; Hristov, Lachezar; Garmshausen, Yves; Schmidt, Bernd M.; Jacquemin, Denis; Hecht, Stefan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.144 ± 0.003 Å
• b: 15.029 ± 0.003 Å
• c: 17.02 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4129.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No