Information card for entry 2011484

Structure parameters

• Formula: C51 H59 N O11 S
• Calculated formula: C51 H59 N O11 S
• SMILES: S(=O)(=O)(N1CCOCCOc2c3Cc4c5OCCOCCOCCOCCOc6c(Cc7c(OCCOCC1)c(ccc7)Cc5ccc4)cccc6Cc2ccc3)c1ccc(cc1)C
• Title of publication: 25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
• Authors of publication: Kim, Jong Seung; Lee, Won Ku; Rim, Jeong Ah; Jensen, William P.; Lee, Jin-Ho; Kim, Moon-Jib; Kim, Jin-Gyu; Suh, Il-Hwan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1369 - 1371
• a: 23.547 ± 0.002 Å
• b: 10.922 ± 0.003 Å
• c: 19.4876 ± 0.0018 Å
• α: 90°
• β: 113.34 ± 0.007°
• γ: 90°
• Cell volume: 4601.7 ± 1.4 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.2033
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes