Information card for entry 7003277

Structure parameters

• Formula: C79 H86 O10 Zn3
• Calculated formula: C79 H86 O10 Zn3
• SMILES: C[Zn]12([O]3C([C@@H]4[C@@H](C(c5ccccc5)(c5ccccc5)[O]5[Zn]6723[O](C([C@@H]2[C@@H](C(c3ccccc3)(c3ccccc3)[O]16)OC(C)(C)O2)(c1ccccc1)c1ccccc1)[Zn]57(C)[O]1CCCC1)OC(C)(C)O4)(c1ccccc1)c1ccccc1)[O]1CCCC1.Cc1ccccc1
• Title of publication: TADDOLate complexes of zinc
• Authors of publication: Datta, Simmi; Gamer, Michael T.; Roesky, Peter W.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1761 - 1764
• a: 12.6229 ± 0.0008 Å
• b: 22.6729 ± 0.0009 Å
• c: 12.8913 ± 0.0008 Å
• α: 90°
• β: 112.115 ± 0.005°
• γ: 90°
• Cell volume: 3418 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No