Information card for entry 4037411

Structure parameters

• Formula: C25 H19 N O2 S2
• Calculated formula: C25 H19 N O2 S2
• SMILES: c1ccc(cc1)c1nc(c(c2c(cccc2OC)OC)s1)c1c2ccccc2sc1
• 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: 10.7644 ± 0.0005 Å
• b: 16.2126 ± 0.0007 Å
• c: 24.4126 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4260.5 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b 21 a
• Hall space group symbol: P -2a -2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No