Information card for entry 1532452

Structure parameters

• Formula: C15 H34 I2 N4 Ni O4 S2
• Calculated formula: C15 H34 I2 N4 Ni O4 S2
• SMILES: [I-].[I-].[Ni]12345[S](CC[N]64CC[N]5(CCC6)CC[S]1CC(=[O]2)N)CC(=[O]3)N.OC.OC
• Title of publication: The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes
• Authors of publication: Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7079
• a: 10.141 ± 0.003 Å
• b: 11.619 ± 0.004 Å
• c: 11.643 ± 0.004 Å
• α: 86.263 ± 0.004°
• β: 69.71 ± 0.003°
• γ: 76.551 ± 0.004°
• Cell volume: 1251.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No