Information card for entry 2010731

Structure parameters

• Formula: C44 H62 N2 O12
• Calculated formula: C44 H62 N2 O12
• SMILES: C1CNCCOCCOc2c3cccc2Cc2c4c(Cc5c(OCCO1)c(ccc5)Cc1cccc(c1OCCOCCNCCOCCO4)C3)ccc2.O.O.O.O
• Title of publication: 25,27:26,28-Bis(3,9-dioxa-6-azaundecane-1,11-dioxy)calix[4]arene tetrahydrate
• Authors of publication: Kim, Jong Seung; Jensen, William P.; Lee, Chang-Hee; 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: 3
• Pages of publication: 379 - 381
• a: 15.922 ± 0.002 Å
• b: 16.7908 ± 0.0016 Å
• c: 16.453 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4398.6 ± 1.3 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes