Information card for entry 7017553

Structure parameters

• Formula: C59 H60 Cr O3 P
• Calculated formula: C59 H60 Cr O3 P
• SMILES: [Cr]12(Oc3c(cccc3c3cccc(c23)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: The influence of reversible trianionic pincer OCO(3-)μ-oxo Cr(iv) dimer formation ([Cr(iv)](2)(μ-O)) and donor ligands in oxygen-atom-transfer (OAT).
• Authors of publication: O'Reilly, Matthew E; Del Castillo, Trevor J.; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2237 - 2246
• a: 11.0808 ± 0.001 Å
• b: 16.9424 ± 0.0015 Å
• c: 25.884 ± 0.002 Å
• α: 90°
• β: 101.572 ± 0.002°
• γ: 90°
• Cell volume: 4760.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No