Information card for entry 4101303

Structure parameters

• Formula: C43 H80 K2 N4 O12 Pb12 Pd
• Calculated formula: C43 H80 K2 N4 O12 Pb12 Pd
• SMILES: [Pb]12345[Pb]6789[Pb]%10%11%121[Pb]1%13%142[Pb]2%15%163[Pb]3%1746[Pb]46%187[Pb]7%198%10[Pb]8%10%111[Pb]1%11%132[Pb]2%1534[Pb]6781[Pd]59%12%14%16%17%18%19%10%112.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.c1(ccccc1)C
• 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: 13.59 ± 0.0011 Å
• b: 13.9389 ± 0.0011 Å
• c: 22.1236 ± 0.0017 Å
• α: 72.1144 ± 0.0015°
• β: 85.2884 ± 0.0016°
• γ: 64.1532 ± 0.0015°
• Cell volume: 3582.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No