Information card for entry 1548081

Structure parameters

• Chemical name: Zn4O(DMeOPPA)6
• Formula: C98 H100 O25 P6 Zn4
• Calculated formula: C98 H100 O25 P6 Zn4
• SMILES: c1ccc(cc1)C.Cc1ccccc1.c1(ccc(cc1)OC)P1(c2ccc(cc2)OC)=[O][Zn]23[O]45[Zn]6([O]=P(c7ccc(cc7)OC)(c7ccc(cc7)OC)O[Zn]5([O]=P(c5ccc(cc5)OC)(c5ccc(cc5)OC)O[Zn]4([O]=P(c4ccc(cc4)OC)(c4ccc(cc4)OC)O6)[O]=P(c4ccc(cc4)OC)(c4ccc(cc4)OC)O3)[O]=P(c3ccc(cc3)OC)(c3ccc(cc3)OC)O2)O1
• 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: 26.8366 ± 0.0004 Å
• b: 19.619 ± 0.0003 Å
• c: 18.5191 ± 0.0003 Å
• α: 90°
• β: 94.853 ± 0.0014°
• γ: 90°
• Cell volume: 9715.5 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No