Information card for entry 4028568

Structure parameters

• Formula: C37 H49 Cl3 O9
• Calculated formula: C37 H49 Cl3 O9
• SMILES: C12(c3cc4C5(COCc6cc(COC1)cc(COCC1(c(c3)c4)OCC(CO1)(C)C)c6)OCC(CO5)(C)C)OCC(CO2)(C)C.C(Cl)(Cl)Cl
• Title of publication: Cryptands with 1,3,5-Tris(1',3'-dioxan-2'-yl)-benzene Units: Synthesis and Structural Investigations
• Authors of publication: Monica Cîrcu; Albert Soran; Niculina Daniela Hădade; Monica Rednic; Anamaria Terec; Ion Grosu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8722 - 8729
• a: 12.591 ± 0.0007 Å
• b: 12.591 ± 0.0007 Å
• c: 43.157 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5925.2 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No