Information card for entry 7711211

Structure parameters

• Formula: C36 H90 Cr6 P6 S8
• Calculated formula: C36 H90 Cr6 P6 S8
• Title of publication: Experimental and theoretical evidence for low-lying excited states in [Cr6E8(PEt3)6] (E = S, Se, Te) cluster molecules
• Authors of publication: Bügel, Patrick; Krummenacher, Ivo; Weigend, Florian; Eichhöfer, Andreas
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 17.097 ± 0.0004 Å
• b: 17.097 ± 0.0004 Å
• c: 19.4378 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4920.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No