Information card for entry 4105205

Structure parameters

• Chemical name: Na7[(V=O)7Na7(H2O)7(b-CD)2].65H2O (1)
• Formula: C84 H256 Na14 O149 V7
• Calculated formula: C84 H112 Na7 O84 V7
• SMILES: [V]123(=O)[O]4[Na]56([OH2])[O]1[C@H]1[C@H]7O[C@H]8[C@@H]9[O]5[V]5%10(=O)[O]6[C@H]6[C@H]%11O[C@H]%12[C@H]4[C@H]4[O]2[Na]2%13([OH2])[O]3[C@H]1[C@H](O[C@@H]1[C@@H]3[O]%13[V]%13%14(=O)[O]2[C@@H]2[C@H]%15[O]%13[Na]%13%16([OH2])[O]%14[C@H]3[C@H](O[C@@H]3[C@@H]%14[O]%16[V]%16%17(=O)[O]%13[C@@H]%13[C@H]%18[O]%16[Na]%16%19([OH2])[O]%17[C@H]%14[C@H](O[C@@H]%14[C@@H]%17[O]%16[V]%16%20(=O)[O]%21[C@H]%17[C@@H]([C@H](O%14)CO)O[C@@H]%14[C@@H]%17[O]%22[V]%23%24(=O)[O]%25[Na]%26%27([OH2])[O]%28[V]%29%30(=O)[O]%31[Na]%32([OH2])([O]5[C@H]9[C@H](O[C@@H]8CO)O[C@H]5[C@H]%31[C@@H]%28[C@H](O[C@@H]5CO)O[C@@H]([C@@H]%17%25)[C@H](O%14)CO)[O]%10[C@H]6[C@H](O[C@@H]5[C@H]([O]%29%32)[C@@H]([O]%26%30)[C@H](O[C@@H]6[C@H]([O]%23%27)[C@H]8[O]%24[Na]%21%22([OH2])[O]%16[C@H]9[C@H](O[C@@H]([C@@H](O[C@H]%18O[C@@H]([C@H]%13O[C@H]%15O[C@@H]([C@H]2O[C@H]4O[C@@H]%12CO)CO)CO)[C@@H]9[O]%19%20)CO)O[C@@H]8[C@H](O6)CO)[C@H](O5)CO)[C@H](O%11)CO)[C@H](O3)CO)[C@H](O1)CO)[C@H](O7)CO
• Title of publication: Templating Odd Numbered Magnetic Rings: Oxovanadium Heptagons Sandwiched by β-Cyclodextrins
• Authors of publication: Norihisa Hoshino; Motohiro Nakano; Hiroyuki Nojiri; Wolfgang Wernsdorfer; Hiroki Oshio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15100 - 15101
• a: 34.444 ± 0.003 Å
• b: 34.444 ± 0.003 Å
• c: 46.286 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 47556 ± 9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No