Information card for entry 4123270

Structure parameters

• Formula: C40 H38 O Si
• Calculated formula: C40 H38 O Si
• SMILES: C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)c1ccc(cc1)C=O
• Title of publication: Pentacene Appended to a TEMPO Stable Free Radical: The Effect of Magnetic Exchange Coupling on Photoexcited Pentacene.
• Authors of publication: Chernick, Erin T.; Casillas, Rubén; Zirzlmeier, Johannes; Gardner, Daniel M.; Gruber, Marco; Kropp, Henning; Meyer, Karsten; Wasielewski, Michael R.; Guldi, Dirk M.; Tykwinski, Rik R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 857 - 863
• a: 17.1956 ± 0.0006 Å
• b: 9.3276 ± 0.0004 Å
• c: 20.0103 ± 0.0008 Å
• α: 90°
• β: 90.755 ± 0.003°
• γ: 90°
• Cell volume: 3209.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0735
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No