Information card for entry 1548082

Structure parameters

• Chemical name: Zn6(OH)3(DPPA)9
• Formula: C115 H101 O21 P9 Zn6
• Calculated formula: C115 H101 O21 P9 Zn6
• SMILES: [Zn]123[O]=P(O[Zn]45[O]=P(O[Zn]6([O]=P(O1)(c1ccccc1)c1ccccc1)OP(=[O][Zn]1(OP(=[O][Zn](OP(=[O]4)(c4ccccc4)c4ccccc4)([O]=P(O[Zn]([O]=P(O2)(c2ccccc2)c2ccccc2)(OP(=[O]1)(c1ccccc1)c1ccccc1)[OH]3)(c1ccccc1)c1ccccc1)[OH]5)(c1ccccc1)c1ccccc1)[OH]6)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(C)cc1
• 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: 18.0222 ± 0.0003 Å
• b: 27.3672 ± 0.0004 Å
• c: 24.9782 ± 0.0004 Å
• α: 90°
• β: 104.179 ± 0.0018°
• γ: 90°
• Cell volume: 11944.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9335
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No