Information card for entry 4334476

Structure parameters

• Formula: C24 H22 Cr N4 O4
• Calculated formula: C24 H22 Cr N4 O4
• SMILES: c1cccc2c3cccc[n]3[Cr]3([n]12)(OC(=O)C)([n]1ccccc1c1cccc[n]31)OC(=O)C
• Title of publication: New Complexes of Chromium(III) Containing Organic π-Radical Ligands: An Experimental and Density Functional Theory Study
• Authors of publication: Mei Wang; Jason England; Thomas Weyhermüller; Swarna-Latha Kokatam; Christopher J. Pollock; Serena DeBeer; Jingmei Shen; Glenn P.A. Yap; Klaus H. Theopold; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4472 - 4487
• a: 8.0904 ± 0.0011 Å
• b: 18.019 ± 0.003 Å
• c: 15.221 ± 0.002 Å
• α: 90°
• β: 102.117 ± 0.002°
• γ: 90°
• Cell volume: 2169.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0984
• 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