Information card for entry 7012777

Structure parameters

• Common name: KHLs.Et2O
• Chemical name: [1,1-S(2-KO)(2-HO)(C6H2But-3-Me-5)2(ether)]
• Formula: C52 H78 K2 O6 S2
• Calculated formula: C52 H78 K2 O6 S2
• SMILES: [K]123([O](CC)CC)[S](c4c(c(cc(c4)C)C(C)(C)C)[OH]4)c5c(c(cc(c5)C)C(C)(C)C)[O]1[K]41([O](CC)CC)[S](c4c(c(cc(c4)C)C(C)(C)C)[OH]2)c2c(c(cc(c2)C)C(C)(C)C)[O]31
• Title of publication: Synthesis of mono- and di-potassium salts and methoxy adducts of sulfur-bridged biphenols by selective deprotonationElectronic supplementary information (ESI) available: full characterisation for all complexes described and packing diagrams for 3 and 5. See http://www.rsc.org/suppdata/dt/b3/b301015e/
• Authors of publication: Arnold, Polly L.; Hall, Jonathan J.; Natrajan, Louise S.; Blake, Alexander J.; Wilson, Claire
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 1053
• a: 12.065 ± 0.002 Å
• b: 17.968 ± 0.003 Å
• c: 12.609 ± 0.003 Å
• α: 90°
• β: 99.857 ± 0.004°
• γ: 90°
• Cell volume: 2693.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No