Information card for entry 4327120

Structure parameters

• Formula: C60 H40 N6 P2 Re S6
• Calculated formula: C60 H40 N6 P2 Re S6
• SMILES: C1(S[Re]23(SC(=C(S2)C#N)C#N)(SC=1C#N)SC(=C(S3)C#N)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating Covalency
• Authors of publication: Stephen Sproules; Thomas Weyhermüller; Richard Goddard; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12623 - 12631
• a: 20.032 ± 0.008 Å
• b: 15.316 ± 0.006 Å
• c: 18.062 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5542 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No