Information card for entry 2241738

Structure parameters

• Chemical name: Diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II) dimethyl sulfoxide disolvate
• Formula: C32 H44 N2 O12 S2 Zn
• Calculated formula: C32 H44 N2 O12 S2 Zn
• SMILES: C1C2C(=O)Oc3cc(ccc3C=2O[Zn]2([O]=1)(OC1=C(C(=O)Oc3cc(ccc13)N(CC)CC)C=[O]2)([OH2])[OH2])N(CC)CC.O=S(C)C.O=S(C)C
• Title of publication: Crystal structure of diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II) dimethyl sulfoxide disolvate
• Authors of publication: Davis, Aaron B.; Fronczek, Frank R.; Wallace, Karl J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 1032 - 1036
• a: 5.2704 ± 0.0002 Å
• b: 20.2885 ± 0.0008 Å
• c: 16.0314 ± 0.0008 Å
• α: 90°
• β: 94.21 ± 0.002°
• γ: 90°
• Cell volume: 1709.59 ± 0.13 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes