Information card for entry 4311326

Structure parameters

• Common name: 2 SO2 adduct of (bme-dach)Ni
• Formula: C9 H18 N2 Ni O4 S4
• Calculated formula: C9 H18 N2 Ni O4 S4
• SMILES: [Ni]123[N]4(CCS2)CCC[N]1(CC4)CCS3.S(=O)=O.S(=O)=O
• Title of publication: Sensing of Sulfur Dioxide by Base Metal Thiolates: Structures and Properties of Molecular NiN2S2/SO2 Adducts
• Authors of publication: Melissa L. Golden; Jason C. Yarbrough; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4702 - 4707
• a: 10.308 ± 0.004 Å
• b: 13.334 ± 0.005 Å
• c: 10.842 ± 0.004 Å
• α: 90°
• β: 91.963 ± 0.006°
• γ: 90°
• Cell volume: 1489.3 ± 1 ų
• Cell temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0228
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No