Information card for entry 4334480

Structure parameters

• Formula: C63 H72 Cr F9 N3 O3
• Calculated formula: C63 H72 Cr F9 N3 O3
• SMILES: [Cr]123(Oc4c(cc(cc4N1c1ccccc1C(F)(F)F)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1N2c1ccccc1C(F)(F)F)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1ccccc1C(F)(F)F)C(C)(C)C)C(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: 25.1758 ± 0.0006 Å
• b: 11.2059 ± 0.0002 Å
• c: 24.0098 ± 0.0004 Å
• α: 90°
• β: 117.132 ± 0.005°
• γ: 90°
• Cell volume: 6028.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No