Information card for entry 4101305

Structure parameters

• Formula: C36 H72 K2 N4 Ni O12 Pb10
• Calculated formula: C36 H72 K2 N4 Ni O12 Pb10
• SMILES: [K]1234567[O]8CC[O]1CC[N]12CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[K]1234567[O]8CC[O]1CC[N]12CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[Ni]1234567[Pb]89[Pb]%10%11[Pb]%121[Pb]69[Pb]16[Pb]2([Pb]3%10[Pb]481)[Pb]5%11[Pb]7%126
• 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: 24.843 ± 0.003 Å
• b: 11.9405 ± 0.0016 Å
• c: 21.403 ± 0.003 Å
• α: 90°
• β: 96.907 ± 0.002°
• γ: 90°
• Cell volume: 6302.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No