Information card for entry 7107183

Structure parameters

• Formula: C80 H100 N40 Na8 O95.88 P2 Rb2 W18
• Calculated formula: C80 H100 N40 Na4 O95.9 P2 Rb2 W18
• SMILES: [W]1234([O]5[W]67(O[W]89%10([O]%11[W]%12(O4)(O8)(=O)O[W]48%13([O]%14%15[W]%16%17(O[W]%18%19%20(O[W]%21%22%23(=O)[O]%24[W]%25(O[W]%26%27([O]%28%29[W]%30(O[W]%31%32(=O)([O]([W](O[W]%33([O]([W](O%32)(=O)(O%19)(O%16)O%33)=P%11%15[O]%18[W](O%25)(O%10)(O[W]%14(O9)(O8)(O%17)=O)(O%20)=O)(O4)(O%12)=O)(O3)(O[W]%28(O2)(O%26)(O%30)=O)(O%31)=O)=P5%24%29)O%21)(O%22)(=O)O%27)(O6)=O)(O7)(=O)O%23)=O)(=O)O%13)=O)=O)(O1)=O)=O.[Rb+].N12C(=O)N3C4(N5C(=O)N(C24C)CN2C4(N(C1)C(=O)N1CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N(C%11(N(C(=O)N(C%10%11C)CN%10C9(C)C8(N(CN8C7(C6(C)N(CN(C41C)C2=O)C8=O)C)C%10=O)C)C5)C)C3)C)C.[Na+].O.O.O.[Na+].O.O.O.O.O.[Rb+].N12C(=O)N3C4(N5C(=O)N(C24C)CN2C4(N(C1)C(=O)N1CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N(C%11(N(C(=O)N(C%10%11C)CN%10C9(C)C8(N(CN8C7(C6(C)N(CN(C41C)C2=O)C8=O)C)C%10=O)C)C5)C)C3)C)C.[Na+].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: 18.136 ± 0.003 Å
• b: 33.666 ± 0.006 Å
• c: 12.607 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7697 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No