Information card for entry 1504744

Structure parameters

• Formula: C50 H64.5 B2 Cl3 N1.5 O8 S4
• Calculated formula: C50 H61 B2 Cl3 N1.5 O8 S4
• SMILES: c12c3cc(cc1S1c4c(c(cc(c4)C(C)(C)C)S(c4c5c(cc(c4)C(C)(C)C)S4c6c(c(cc(c6)C(C)(C)C)S3=O)O[B](CC)(O5)[O]=4)=O)OB(CC)(O2)[O]=1)C(C)(C)C.CC#N.C(CCl)Cl.CC#N.C(CCl)Cl
• Title of publication: Synthesis of dinuclear boron complexes of sulfinylcalix[4]arenes: Syn/Anti stereocontrol by the arrangement of the sulfinyl functions.
• Authors of publication: Morohashi, Naoya; Kitahara, Tsuyoshi; Arima, Tomoko; Tanaka, Shinya; Ohba, Yoshihiro; Hattori, Tetsutaro
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2845 - 2848
• a: 12.1522 ± 0.0001 Å
• b: 15.2957 ± 0.0001 Å
• c: 30.1893 ± 0.0002 Å
• α: 90°
• β: 99.7647 ± 0.0004°
• γ: 90°
• Cell volume: 5530.18 ± 0.07 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 7
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No