Information card for entry 7711214

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: 11.7892 ± 0.0004 Å
• b: 12.623 ± 0.0005 Å
• c: 20.2222 ± 0.0007 Å
• α: 88.924 ± 0.003°
• β: 87.547 ± 0.003°
• γ: 72.177 ± 0.003°
• Cell volume: 2862.26 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No