Information card for entry 7126372

Structure parameters

• Formula: C169 H128 Ce20 Cl16 N3 O62
• Calculated formula: C169 H128 Ce20 Cl16 N3 O62
• SMILES: [Ce]1234567[O]89[Ce]%10%11%12%13%14%15[O]%161[Ce]1%17%18(Cl)[O]%19%13[Ce]%13%20%21%22[O]%23%14[Ce]%14%248(Cl)[O]86[Ce]6([O]51[Ce]15([O]%254[Ce]4%26([O]%277[Ce]7%16(Cl)([O]%16%15[Ce]%15%28%29%30[O]%31%10[Ce]%109(Cl)([O]92[Ce]%27([O]%15%10)([O]7%28)([O]=C(O%30)c2ccccc2)OC(=[O][Ce]27%109[O]93[Ce]8([O]=C(O[Ce]%259([O]=C(O%26)c3ccccc3)(OC(=[O]5)c3ccccc3)[O]=C(O2)c2ccccc2)c2ccccc2)([O]%10C(=[O]7)c2ccccc2)OC(=[O]%24)c2ccccc2)c2ccccc2)[O]=C(O[Ce]23%31[O]5%12[Ce]7%23([O]2C(=[O]7)c2ccccc2)([O]=C(O%22)c2ccccc2)OC(=[O][Ce]275([O]5%11[Ce]8%16([O]=C(O2)c2ccccc2)(OC(=[O]%29)c2ccccc2)[O]=C([O]8[Ce]%195([O]=C(O%18)c2ccccc2)OC(=[O]7)c2ccccc2)c2ccccc2)[O]=C(O3)c2ccccc2)c2ccccc2)c2ccccc2)[O]=C(O4)c2ccccc2)[O]=C(O1)c1ccccc1)OC(=[O]6)c1ccccc1)([O]%13%14)([O]%17%20)[O]=C(O%21)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[nH+]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1
• Title of publication: Molecular nanoparticles of cerium dioxide: structure-directing effect of halide ions.
• Authors of publication: Russell-Webster, Bradley; Abboud, Khalil A.; Christou, George
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 40
• Pages of publication: 5382 - 5385
• a: 20.314 ± 0.005 Å
• b: 24.463 ± 0.005 Å
• c: 28.508 ± 0.006 Å
• α: 90°
• β: 91.975 ± 0.005°
• γ: 90°
• Cell volume: 14158 ± 5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No