Information card for entry 7008601

Structure parameters

• Formula: C12 H26 Ni O14
• Calculated formula: C12 H26 Ni O14
• SMILES: O.O.O.[Ni]12([O]=C3C=COC(=C3O1)C)(OC1=C(C)OC=CC1=[O]2)([OH2])[OH2].O.O.O
• Title of publication: Synthesis, structure and spectroscopy of new thiopyrone and hydroxypyridinethione transition-metal complexes.
• Authors of publication: Lewis, Jana A.; Tran, Ba L.; Puerta, David T.; Rumberger, Evan M.; Hendrickson, David N.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2588 - 2596
• a: 4.8648 ± 0.0003 Å
• b: 16.7242 ± 0.0012 Å
• c: 23.6399 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1923.3 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No