Information card for entry 4302449

Structure parameters

• Formula: C34 H46 Cl6 Mn N2 S6
• Calculated formula: C34 H46 Cl6 Mn N2 S6
• Title of publication: Electronic Structure of the [Tris(dithiolene)chromium]z (z= 0, 1-, 2-, 3-) Electron Transfer Series and Their Manganese(IV) Analogues. An X-ray Absorption Spectroscopic and Density Functional Theoretical Study
• Authors of publication: Priyabrata Banerjee; Stephen Sproules; Thomas Weyhermüller; Serena DeBeer George; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5829 - 5847
• a: 10.9062 ± 0.0008 Å
• b: 12.267 ± 0.0009 Å
• c: 16.8812 ± 0.0008 Å
• α: 106.063 ± 0.006°
• β: 92.213 ± 0.006°
• γ: 107.845 ± 0.004°
• Cell volume: 2047 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1643
• 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: Yes
• Has Fobs: No