Information card for entry 4101302

Structure parameters

• Formula: C36 H72 K2 N4 O12 Pb12 Pt
• Calculated formula: C36 H72 K2 N4 O12 Pb12 Pt
• SMILES: [K]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[Pb]12345[Pt]6789%10%11%12%13%14%15[Pb]%16%17%181[Pb]1%1929[Pb]29%207[Pb]7%21%228[Pb]8%23%246[Pb]3%10%16([Pb]4%1178[Pb]5%1212%21)[Pb]1%15%18%24[Pb]%139%22%23[Pb]%14%17%19%201.[K]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1
• Title of publication: The Pb12(2-) and Pb10(2-) zintl ions and the M@Pb12(2-) and M@Pb10(2-) cluster series where M = Ni, Pd, Pt.
• Authors of publication: Esenturk, Emren N; Fettinger, James; Eichhorn, Bryan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 28
• Pages of publication: 9178 - 9186
• a: 13.041 ± 0.006 Å
• b: 13.041 ± 0.006 Å
• c: 11.672 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1719.1 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No