Information card for entry 4334477

Structure parameters

• Formula: C20 H32 Cr N4 O4
• Calculated formula: C20 H32 Cr N4 O4
• SMILES: [Cr]1([n]2ccccc2c2cccc[n]12)(OC(=O)C)(OC(=O)C)([NH2]C(C)C)[NH2]C(C)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: 9.623 ± 0.0012 Å
• b: 16.838 ± 0.002 Å
• c: 14.639 ± 0.002 Å
• α: 90°
• β: 108.346 ± 0.002°
• γ: 90°
• Cell volume: 2251.4 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No