Information card for entry 1548079

Structure parameters

• Chemical name: Zn11Et10O4(DPPA)4
• Formula: C68 H90 O12 P4 Zn11
• Calculated formula: C68 H90 O12 P4 Zn11
• SMILES: [Zn]123[O]45[Zn](CC)[O]16[Zn]1(CC)[O]7=P(c8ccccc8)(c8ccccc8)[O]8[Zn]4(CC)[O]4=P(c9ccccc9)(c9ccccc9)[O]9[Zn]5(CC)[O]5=P(c%10ccccc%10)(c%10ccccc%10)[O]%10[Zn]6(CC)[O](=P(c6ccccc6)(c6ccccc6)[O]1[Zn]7(CC)[O]13[Zn]48CC)[Zn]%10(CC)[O]2([Zn]1CC)[Zn]95CC
• Title of publication: Simple phosphinate ligands access zinc clusters identified in the synthesis of zinc oxide nanoparticles
• Authors of publication: Sebastian D. Pike; Edward R. White; Milo S. P. Shaffer; Charlotte K. Williams
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13008
• a: 27.6082 ± 0.0004 Å
• b: 23.0173 ± 0.0004 Å
• c: 24.3319 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15462.1 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No