Information card for entry 4334482

Structure parameters

• Formula: C36 H36 Cr N6
• Calculated formula: C36 H36 Cr N6
• SMILES: c1cc(cc2[n]1[Cr]13([n]4ccc(cc4c4cc(cc[n]14)C)C)([n]1ccc(cc1c1cc(cc[n]31)C)C)[n]1ccc(cc21)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: 18.1839 ± 0.0013 Å
• b: 18.1839 ± 0.0013 Å
• c: 15.4582 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4426.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No