Information card for entry 4126591

Structure parameters

• Formula: C96 H60 Cu2 F10 N4
• Calculated formula: C96 H60 Cu2 F10 N4
• SMILES: c12ccc3C(=c4ccc5n4[Cu]4([n]13)c1c(C=C5c3c(cc(cc3C)C)C)ccc3c1c1c4c(ccc1c1c4c5c6c(C(=c7ccc8=C(c9ccc%10[n]9[Cu]6(n78)c6c5c(ccc6C=%10c5c(cc(cc5C)C)C)c31)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C)C)C)cc4)C=2c1c(cc(cc1C)C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Hetero Cu(III)-Pd(II) Complex of a Dibenzo[g,p]chrysene-Fused Bis-dicarbacorrole with Stable Organic Radical Character.
• Authors of publication: Ke, Xian-Sheng; Hong, Yongseok; Tu, Peiyu; He, Qing; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 21.6091 ± 0.0005 Å
• b: 12.366 ± 0.0003 Å
• c: 17.1126 ± 0.0004 Å
• α: 90°
• β: 99.589 ± 0.002°
• γ: 90°
• Cell volume: 4508.91 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No