Information card for entry 4323122

Structure parameters

• Formula: C24 H38 N2 Ni2 O4 S4
• Calculated formula: C24 H38 N2 Ni2 O4 S4
• SMILES: C1C[N]2(CC[S]3[Ni]42(S1)[S]1CC[N]2(CCS[Ni]3412)c1c(ccc(c1)C)O)c1c(ccc(c1)C)O.OC.OC
• Title of publication: Coordination Chemistry of a Tripodal S2ON Ligand: Syntheses, Structures, and Reactivity of the Molybdenum(VI) and Nickel(II) Complexes of Bis(2-mercaptoethyl)-2-amino-4-methylphenol (H3btap) and Comparison to V^V^O(btap)
• Authors of publication: Charles R. Cornman; Kevin L. Jantzi; Joseph I. Wirgau; Thad C. Stauffer; Jeff W. Kampf; Paul D. Boyle
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5851 - 5855
• a: 12.0841 ± 0.0003 Å
• b: 14.4948 ± 0.0004 Å
• c: 16.7751 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2938.27 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.0653
• Goodness-of-fit parameter for all reflections: 1.129
• Goodness-of-fit parameter for significantly intense reflections: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No