Information card for entry 4126594

Structure parameters

• Common name: cp142
• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O=C1c2c(NC\1=C/c1ccc(N(C)C)cc1)cccc2
• Title of publication: Hemiindigo - Highly Bistable Photoswitching at the Biooptical Window.
• Authors of publication: Petermayer, Christian; Thumser, Stefan; Kink, Florian; Mayer, Peter; Dube, Henry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.3504 ± 0.0013 Å
• b: 11.1993 ± 0.0017 Å
• c: 25.696 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.8 ± 0.7 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: 0.0516
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No