Information card for entry 4121916

Structure parameters

• Formula: C16 H22 Cl2 N O5
• Calculated formula: C16 H22 Cl2 N O5
• SMILES: C1(C)(C)OC(=O)C(C(=O)O1)=C/C(=C/C=C/N(CC)CC)O.C(Cl)Cl
• Title of publication: Photoswitching using visible light: a new class of organic photochromic molecules.
• Authors of publication: Helmy, Sameh; Leibfarth, Frank A.; Oh, Saemi; Poelma, Justin E.; Hawker, Craig J.; Read de Alaniz, Javier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8169 - 8172
• a: 17.2369 ± 0.0013 Å
• b: 7.8216 ± 0.0007 Å
• c: 14.1194 ± 0.0012 Å
• α: 90°
• β: 104.169 ± 0.004°
• γ: 90°
• Cell volume: 1845.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No