Information card for entry 2234019

Structure parameters

• Chemical name: 1-Methoxy-4-({[(4-methoxyphenyl)sulfanyl](phenyl)methyl}sulfanyl)benzene
• Formula: C21 H20 O2 S2
• Calculated formula: C21 H20 O2 S2
• SMILES: c1ccccc1C(Sc1ccc(cc1)OC)Sc1ccc(cc1)OC
• Title of publication: 1-Methoxy-4-({[(4-methoxyphenyl)sulfanyl](phenyl)methyl}sulfanyl)benzene
• Authors of publication: Li, Hongqi; Ramachandran, G.; Sathishkumar, M.; Sathiyanarayanan, K.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o782
• a: 21.1506 ± 0.0015 Å
• b: 5.6114 ± 0.0003 Å
• c: 17.1219 ± 0.0011 Å
• α: 90°
• β: 110.336 ± 0.002°
• γ: 90°
• Cell volume: 1905.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes