Information card for entry 2311376

Structure parameters

• Chemical name: Aqua-<i>trans</i>-bis(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
• Formula: C11 H17 N Ni O7 S2
• Calculated formula: C11 H17 N Ni O7 S2
• SMILES: c12C(=O)O[Ni]3([n]1c(ccc2)C(=O)O3)([OH2])([O]=S(C)C)[O]=S(C)C
• Title of publication: Crystal structure of aqua-<i>trans</i>-bis-(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-di-carboxyl-ato-κ³<i>O</i>²,<i>N</i>,<i>O</i>⁶)nickel(II).
• Authors of publication: Liu, Chen; Felts, Ashley C.; Takahashi, Daisuke; Kinden, Wesley S.; Abboud, Khalil A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 777 - 779
• a: 9.8767 ± 0.0005 Å
• b: 11.4597 ± 0.0005 Å
• c: 14.3166 ± 0.0007 Å
• α: 90°
• β: 104.458 ± 0.0007°
• γ: 90°
• Cell volume: 1569.1 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0162
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No