Information card for entry 4035377

Structure parameters

• Formula: C33 H23 N O4 S2
• Calculated formula: C33 H23 N O4 S2
• SMILES: s1c2c(c3c1cc(cc3)C(=O)OC)c1c(N(C2=O)CCCc2ccc3Sc4c(C(=O)c3c2)cccc4)cccc1
• Title of publication: Reversible Triplet Excitation Transfer in a Trimethylene-Linked Thioxanthone and Benzothiophene-2-Carboxanilide that Photochemically Expels Leaving Group Anions.
• Authors of publication: Ndzeidze, Gilbert N.; Li, Lingzi; Steinmetz, Mark G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8995 - 9007
• a: 15.1873 ± 0.0002 Å
• b: 8.41771 ± 0.00012 Å
• c: 39.3945 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5036.28 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No