Information card for entry 2232136

Structure parameters

• Common name: 2-(tritylsulfanyl)ethyl 3-iodobenzoate
• Chemical name: 2-(Tritylsulfanyl)ethyl 3-iodobenzoate
• Formula: C28 H23 I O2 S
• Calculated formula: C28 H23 I O2 S
• SMILES: Ic1cc(C(=O)OCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1
• Title of publication: 2-(Tritylsulfanyl)ethyl 3-iodobenzoate
• Authors of publication: Zhu, Xin; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2631
• a: 8.1634 ± 0.0008 Å
• b: 8.8413 ± 0.0009 Å
• c: 18.9968 ± 0.0018 Å
• α: 89.493 ± 0.001°
• β: 79.27 ± 0.002°
• γ: 65.663 ± 0.001°
• Cell volume: 1223.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes