Information card for entry 4128790

Structure parameters

• Formula: C40 H88 Cr Li2 O10 Si4
• Calculated formula: C40 H88 Cr Li2 O10 Si4
• SMILES: CC(C)[Si]1(C(C)C)[O]([Li]2([O]3CCCC3)[O]3CCCC3)[Cr]3([O]2[Si](C(C)C)(O[Si](C(C)C)(C(C)C)[O]32)C(C)C)[O]([Si](C(C)C)(C(C)C)O1)[Li]2([O]1CCCC1)[O]1CCCC1
• Title of publication: Switching from a Chromium(IV) Peroxide to a Chromium(III) Superoxide upon Coordination of a Donor in the trans Position.
• Authors of publication: Wind, Marie-Louise; Hoof, Santina; Braun-Cula, Beatrice; Herwig, Christian; Limberg, Christian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14068 - 14072
• a: 17.014 ± 0.003 Å
• b: 16.181 ± 0.003 Å
• c: 18.608 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5122.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No