Information card for entry 2231755

Structure parameters

• Common name: 2-(Tritylsulfanyl)ethyl 2-iodobenzoate
• Chemical name: 2-[(triphenylmethyl)sulfanyl]ethyl 2-iodobenzoate
• Formula: C28 H23 I O2 S
• Calculated formula: C28 H23 I O2 S
• SMILES: Ic1c(C(=O)OCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1
• Title of publication: 2-(Tritylsulfanyl)ethyl 2-iodobenzoate
• Authors of publication: Zhu, Xin; Lu, Ping; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2475
• a: 28.4378 ± 0.0004 Å
• b: 9.6154 ± 0.0001 Å
• c: 18.3808 ± 0.0002 Å
• α: 90°
• β: 106.618 ± 0.001°
• γ: 90°
• Cell volume: 4816.14 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0961
• 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: Yes