Information card for entry 1545876

Structure parameters

• Formula: C23 H20 N2 O3 S
• Calculated formula: C23 H20 N2 O3 S
• SMILES: s1ccc(c2ccc3N(C4(Oc5ccc(N(=O)=O)cc5C=C4)C(c3c2)(C)C)C)c1
• Title of publication: Systematic variation of thiophene substituents in photochromic spiropyrans
• Authors of publication: Stefan, Mihaela Corina; Dissanayake, Dushanthi; McCandless, Gregory T.; Biewer, Michael C.
• Journal of publication: Photochem. Photobiol. Sci.
• Year of publication: 2017
• a: 10.02 ± 0.002 Å
• b: 11.238 ± 0.003 Å
• c: 17.984 ± 0.005 Å
• α: 90°
• β: 101.851 ± 0.011°
• γ: 90°
• Cell volume: 1981.9 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No