Information card for entry 4302450

Structure parameters

• Formula: C60 H40 Mn N6 P2 S6
• Calculated formula: C60 H40 Mn N6 P2 S6
• SMILES: C1(S[Mn]23(SC(=C(C#N)S2)C#N)(SC=1C#N)SC(=C(C#N)S3)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 28.057 ± 0.003 Å
• b: 13.405 ± 0.0012 Å
• c: 19.675 ± 0.002 Å
• α: 90°
• β: 129.923 ± 0.003°
• γ: 90°
• Cell volume: 5675 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No