Information card for entry 7043543

Structure parameters

• Formula: C196 H142 O79 Zr18
• Calculated formula: C196 H142 O79 Zr18
• SMILES: [Zr]123456[O]7[Zr]89%10%11([O]%12%13[Zr]%14%15%16%17%18[O]%19[Zr]%20%21%22%23([O]%24%25[Zr]%26%27%28%29([O]%30[Zr]%31%32%33%25([O]=C(O%21)c%21ccccc%21)[O]%21[Zr]%25%34%35%24([O]%24%36[Zr]%37%38%39%40([O]%41[Zr]%42%43%44([O]28[Zr]28%41([O]%10[Zr]%10%41([O]%25[Zr]%25%24([O]=C(O%10)c%10ccccc%10)([O]%382)([O]=C(O[Zr]2%21%36(OC(=[O]2)c2ccccc2)([O]=C(O%32)c2ccccc2)([OH]%39)[O]=C(O%25)c2ccccc2)c2ccccc2)[O]=C(O8)c2ccccc2)([O]9[Zr]2%13%19(OC(=[O][Zr]87%12([O]=C(O8)c7ccccc7)(OC(=[O]4)c4ccccc4)([O]=C(O2)c2ccccc2)[OH]%17)c2ccccc2)([O]=C(O%41)c2ccccc2)[O]=C(O%23)c2ccccc2)[O]%22%35)([O]=C(O%40)c2ccccc2)OC(=[O]1)c1ccccc1)([O]=C(O[Zr]12([O]3%43)([O]%44[Zr]3([O]=C(O%15)c4ccccc4)([O]%26%42)([O]=C(O[Zr]%30([O]=C(O%28)c4ccccc4)([O]%293)(OC(=[O]%33)c3ccccc3)OC(=O)c3ccccc3)c3ccccc3)(OC(=[O]2)c2ccccc2)[O]=C(O%37)c2ccccc2)([O]=C(O5)c2ccccc2)OC(=[O]1)c1ccccc1)c1ccccc1)[O]%11%18)[O]%27%34)[O]=C(O%31)c1ccccc1)[O]%14%20)[O]=C(O%16)c1ccccc1)OC(=[O]6)c1ccccc1
• Title of publication: A Gigantic Polyoxozirconate with Visible Photoactivity
• Authors of publication: Liu, Bo; Xu, Tingting; Hou, Xudong; Wang, Yang; Zhang, Jun; Zhang, Junxiang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 28.3272 ± 0.0009 Å
• b: 20.6226 ± 0.0006 Å
• c: 35.7721 ± 0.0011 Å
• α: 90°
• β: 95.824 ± 0.002°
• γ: 90°
• Cell volume: 20789.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2101
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No