Information card for entry 1545877

Structure parameters

• Formula: C23 H19 Br N2 O3 S
• Calculated formula: C23 H19 Br N2 O3 S
• SMILES: Brc1sccc1c1cc2c(N(C3(Oc4ccc(N(=O)=O)cc4C=C3)C2(C)C)C)cc1
• 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: 19.967 ± 0.007 Å
• b: 11.759 ± 0.003 Å
• c: 8.67 ± 0.002 Å
• α: 90°
• β: 94.66 ± 0.018°
• γ: 90°
• Cell volume: 2028.9 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.1058
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No