Information card for entry 7116414

Structure parameters

• Formula: C17 H14 F6 O2 S2
• Calculated formula: C17 H14 F6 O2 S2
• SMILES: [C@]12([C@@H](C=C(C)S2(=O)=O)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c1c(C)sc2C)C.[C@@]12([C@H](C=C(C)S2(=O)=O)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c1c(C)sc2C)C
• Title of publication: A diarylethene as the SO2 gas generator upon UV irradiation
• Authors of publication: Ryuhei Kodama; Kimio Sumaru; Kana Morishita; Toshiyuki Kanamori; Kengo Hyodo; Takashi Kamitanaka; Masakazu Morimoto; Satoshi Yokojima; Shinichiro Nakamura; Kingo Uchida
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1736
• a: 9.9685 ± 0.0007 Å
• b: 10.863 ± 0.0007 Å
• c: 15.8102 ± 0.0011 Å
• α: 90°
• β: 98.901 ± 0.001°
• γ: 90°
• Cell volume: 1691.4 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No