Information card for entry 4037410

Structure parameters

• Formula: C26 H19 N O3 S2
• Calculated formula: C26 H19 N O3 S2
• SMILES: c1ccc(cc1)c1nc(c(c2c(cccc2OC)OC(=O)C)s1)c1c2c(cccc2)sc1
• Title of publication: Dual Photochemical Bond Cleavage for a Diarylethene-Based Phototrigger Containing both Methanolic and Acetic Sources.
• Authors of publication: Galangau, Olivier; Delbaere, Stéphanie; Ratel-Ramond, Nicolas; Rapenne, Gwénaël; Li, Ruiji; Calupitan, Jan Patrick Dela Cruz; Nakashima, Takuya; Kawai, Tsuyoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11282 - 11290
• a: 13.9787 ± 0.0005 Å
• b: 8.8699 ± 0.0003 Å
• c: 17.877 ± 0.0006 Å
• α: 90°
• β: 93.978 ± 0.001°
• γ: 90°
• Cell volume: 2211.22 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No