Information card for entry 2212742

Structure parameters

• Chemical name: 2-[4-(tert-Butylsulfanyl)benzyl]-9,9-diethyl-9H-fluorene
• Formula: C27 H30 S
• Calculated formula: C27 H30 S
• SMILES: c1ccc2c(c1)c1c(C2(CC)CC)cc(cc1)c1ccc(cc1)SC(C)(C)C
• Title of publication: 2-[4-(<i>tert</i>-Butylsulfanyl)benzyl]-9,9-diethyl-9<i>H</i>-fluorene
• Authors of publication: Jian-Dong Fan; Wen-Tao Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1243 - o1244
• a: 14.844 ± 0.004 Å
• b: 11.869 ± 0.006 Å
• c: 15.065 ± 0.007 Å
• α: 90°
• β: 119.11 ± 0.03°
• γ: 90°
• Cell volume: 2318.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.177
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes