Information card for entry 4342789

Structure parameters

• Formula: C22 H34 N4 Ni O S2
• Calculated formula: C22 H34 N4 Ni O S2
• SMILES: [Ni]12(SCCN1C(=O)c1[n]2cccc1)Sc1ccccc1N.[N+](CC)(CC)(CC)CC
• Title of publication: Accessing Ni(III)-Thiolate Versus Ni(II)-Thiyl Bonding in a Family of Ni-N2S2 Synthetic Models of NiSOD.
• Authors of publication: Broering, Ellen P.; Dillon, Stephanie; Gale, Eric M.; Steiner, Ramsey A.; Telser, Joshua; Brunold, Thomas C.; Harrop, Todd C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 3815 - 3828
• a: 11.5155 ± 0.0019 Å
• b: 10.0686 ± 0.0016 Å
• c: 20.095 ± 0.003 Å
• α: 90°
• β: 92.038 ± 0.002°
• γ: 90°
• Cell volume: 2328.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No