Information card for entry 1551892

Structure parameters

• Formula: C48 H80 Fe4 N3 S4 Te4
• Calculated formula: C48 H80 Fe4 N3 S4 Te4
• SMILES: c1(ccccc1)S[Fe]12345[Fe]6789(Sc%10ccccc%10)[Te]1[Fe]1%1037(Sc3ccccc3)[Fe]48([Te]26)(Sc2ccccc2)([Te]51)[Te]9%10.C([N+](CC)(CC)CC)C.CC[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Insights from 125Te and 57Fe Nuclear Resonance Vibrational Spectroscopy: a [4Fe-4Te] Cluster from Two Points of View
• Authors of publication: Wittkamp, Florian; Mishra, Nakul; Wang, Hongxin; Wille, Hans-Christian; Steinbrügge, René; Kaupp, Martin; Cramer, Stephen P.; Apfel, Ulf-Peter; Pelmenschikov, Vladimir
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 25.0146 ± 0.0009 Å
• b: 39.6995 ± 0.0013 Å
• c: 12.18 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12095.6 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No