Information card for entry 4302545

Structure parameters

• Formula: C24 H48 Cl Cr2 F6 N8 O2 P S4
• Calculated formula: C24 H48 Cl Cr2 F6 N8 O2 P S4
• SMILES: [Cr]1234([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)Sc1ccccc1S4.[Cr]1234([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)Sc1ccccc1S4.[Cl-].[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: Octahedral Monodithiolene Complexes of Cobalt(III) and Chromium(III). Spectroscopic and Density Functional Theoretical Characterization of S,S'-Coordinated Benzene-1,2-dithiolate(1-) π Radicals.
• Authors of publication: Carsten Milsmann; Eberhard Bothe; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6211 - 6221
• a: 7.0883 ± 0.0002 Å
• b: 14.6485 ± 0.0004 Å
• c: 17.4787 ± 0.0005 Å
• α: 90°
• β: 96.073 ± 0.003°
• γ: 90°
• Cell volume: 1804.68 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No