Information card for entry 4102196

Structure parameters

• Common name: (Et4N)[Ni(PyN2(Me2))SH]
• Formula: C31 H42 N4 Ni O2 S
• Calculated formula: C31 H22 N4 Ni O2 S
• Title of publication: Reactions of the Terminal NiII-OH Group in Substitution and Electrophilic Reactions with Carbon Dioxide and Other Substrates: Structural Definition of Binding Modes in an Intramolecular NiII...FeII Bridged Site
• Authors of publication: Deguang Huang; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4693 - 4701
• a: 15.698 ± 0.008 Å
• b: 9.143 ± 0.005 Å
• c: 10.847 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 44
• Hermann-Mauguin space group symbol: I m m 2
• Hall space group symbol: I 2 -2
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No