Information card for entry 4334479

Structure parameters

• Formula: C42 H72 Cr N6
• Calculated formula: C42 H72 Cr N6
• SMILES: C1C=[N]([Cr]23([N]=1C1CCCCC1)([N](=CC=[N]2C1CCCCC1)C1CCCCC1)[N](=CC=[N]3C1CCCCC1)C1CCCCC1)C1CCCCC1
• 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: 17.205 ± 0.002 Å
• b: 17.205 ± 0.002 Å
• c: 46.944 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12034 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No