Information card for entry 4340624

Structure parameters

• Formula: C12 H24 N2 Na Ni O1.5 S2
• Calculated formula: C12 H24 N2 Na Ni O1.5 S2
• SMILES: [Ni]123SC(C)(C)C(=O)N2CC[NH]3CC(S1)(C)C.[Na+].OCC
• Title of publication: A Novel Square-Planar Ni(II) Complex with an Amino-Carboxamido-Dithiolato-Type Ligand as an Active-Site Model of NiSOD.
• Authors of publication: Nakane, Daisuke; Wasada-Tsutsui, Yuko; Funahashi, Yasuhiro; Hatanaka, Tsubasa; Ozawa, Tomohiro; Masuda, Hideki
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6512 - 6523
• a: 20.823 ± 0.009 Å
• b: 11.363 ± 0.005 Å
• c: 15.76 ± 0.006 Å
• α: 90°
• β: 114.602 ± 0.006°
• γ: 90°
• Cell volume: 3390 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No