Information card for entry 7115514

Structure parameters

• Formula: C28 H39 Cr N3 O2 S
• Calculated formula: C28 H39 Cr N3 O2 S
• SMILES: c12ccccc1N(CC(C)(C)C)[Cr]1345([cH]6[cH]1[cH]3[cH]4[cH]56)(N2CC(C)(C)C)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Influence of redox non-innocent phenylenediamido ligands on chromium imido hydrogen-atom abstraction reactivity
• Authors of publication: Wen Zhou; Brian O. Patrick; Kevin M. Smith
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9958
• a: 19.539 ± 0.002 Å
• b: 9.9443 ± 0.0011 Å
• c: 27.28 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5300.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No