Information card for entry 2004364

Structure parameters

• Chemical name: 1,2-Bis[penta(phenylthio)phenyl]ethane
• Formula: C74 H54 S10
• Calculated formula: C74 H54 S10
• SMILES: c1ccc(cc1)Sc1c(CCc2c(Sc3ccccc3)c(Sc3ccccc3)c(c(c2Sc2ccccc2)Sc2ccccc2)Sc2ccccc2)c(Sc2ccccc2)c(c(c1Sc1ccccc1)Sc1ccccc1)Sc1ccccc1
• Title of publication: 1,2-Bis[2,3,4,5,6-pentakis(phenylthio)phenyl]ethane
• Authors of publication: Henderson, R. K.; MacNicol, D. D.; Rowan, S. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 210 - 212
• a: 12.0031 ± 0.001 Å
• b: 19.527 ± 0.003 Å
• c: 13.953 ± 0.002 Å
• α: 90°
• β: 102.3 ± 0.009°
• γ: 90°
• Cell volume: 3195.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2186
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1877
• Weighted residual factors for significantly intense reflections: 0.1296
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No