Information card for entry 7107182

Structure parameters

• Formula: C80 H138 K2 N40 Na4 O101 P2 W18
• Calculated formula: C80 H100 K2 N40 Na4 O101 P2 W18
• SMILES: [K+].[K+].O=[W]1234O[W]567([O]8[W]9%10(O[W]%11%12(O1)(=O)[O]12P28=[O]8[W]%13(O6)(=O)(O3)O[W]36%14(O[W]%15%16([O]%17=P%18%19[O]%20%21[W]%22(O%15)(O6)(O[W]6%15%21(=O)O[W]%21(O[W]%238(O[W]8%24(O[W](O%10)([O]28)(O[W]28(O[W](O%21)([O]%192)(O%24)(O6)=O)(O[W]%17(O9)(O[W]%20(O8)(O%15)(O%22)=O)(=O)O%16)=O)(O%11)=O)(=O)O[W]1(O%23)(O%12)(O4)=O)(=O)O%13)([O]3%18)(=O)O%14)=O)(=O)O7)=O)(=O)O5)=O.[Na+].O.[Na+].O.CC12C3(C)N4C(N1CN1C5(C)C6(C)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(CN3C(=O)N2CN5C7=O)C2(C%12(C)N(C(=O)N2C4)CN2C(=O)N(CN3C(=O)N(C8(C93C)C)CN6C1=O)C%10(C)C%112C)C)=O.[Na+].O.O.O.O.O.O.O.O.CC12N3C(=O)N4CN5C(=O)N6C7(C5(C)N5C(=O)N7CN7C(=O)N8CN9C(N%10CN%11C(=O)N(C%12(C%11(C)N(CN%11C%10(C)C9(C)N(CN9C8(C)C7(C)N(C6)C9=O)C%11=O)C(=O)N%12C3)C)CN2C(=O)N(C5)C14C)=O)C.O.O.O.O.O.O.[Na+].O.O.O
• Title of publication: Photochromic hybrid materials of cucurbituril and polyoxometalates as photocatalysts under visible light
• Authors of publication: Jian Lu; Jing-Xiang Lin; Xiu-Ling Zhao; Rong Cao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 669
• a: 18.1397 ± 0.0018 Å
• b: 33.364 ± 0.003 Å
• c: 12.457 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7539.1 ± 1.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 8
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No