Information card for entry 4312501

Structure parameters

• Formula: C12 H14 Ni O6 S2
• Calculated formula: C12 H14 Ni O6 S2
• SMILES: c12ccoc(c1O[Ni]1(Oc3c(C)occc3=[S]1)[S]=2)C.O.O
• Title of publication: Metal Complexes of the trans-Influencing Ligand Thiomaltol
• Authors of publication: Jana A. Lewis; David T. Puerta; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7455 - 7459
• a: 22.9288 ± 0.0015 Å
• b: 6.6926 ± 0.0004 Å
• c: 18.8132 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2886.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No