Information card for entry 4303378

Structure parameters

• Formula: C39.16 H54.31 B Cl0.31 N5 Ru S2
• Calculated formula: C39.153 H54.306 B Cl0.306 N5 Ru S2
• Title of publication: Electronic Structures of [RuII(cyclam)(Et2dtc)]+, [Ru(cyclam)(tdt)]+, and [Ru(cyclam)(tdt)]2+: An X-ray Absorption Spectroscopic and Computational Study (tdt = toluene-3,4-dithiolate; Et2dtc = N,N-diethyldithiocarbamate(1-))
• Authors of publication: Carsten Milsmann; Eckhard Bill; Thomas Weyhermüller; Serena DeBeer George; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9754 - 9766
• a: 17.669 ± 0.003 Å
• b: 12.777 ± 0.002 Å
• c: 17.816 ± 0.003 Å
• α: 90°
• β: 109.305 ± 0.003°
• γ: 90°
• Cell volume: 3795.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No