Information card for entry 4115719

Structure parameters

• Formula: C31 H49 N3 Ni O S2
• Calculated formula: C31 H49 N3 Ni O S2
• Title of publication: Experimental Evidence for the Noninnocence of o-Aminothiophenolates: Coordination Chemistry of o-Iminothionebenzosemiquinonate(1-) π-Radicals with Ni(II), Pd(II), Pt(II)
• Authors of publication: Diran Herebian; Eberhard Bothe; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10012 - 10023
• a: 29.666 ± 0.004 Å
• b: 9.742 ± 0.0012 Å
• c: 11.614 ± 0.002 Å
• α: 90°
• β: 99.25 ± 0.02°
• γ: 90°
• Cell volume: 3312.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1408
• Weighted residual factors for significantly intense reflections: 0.1243
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No