Information card for entry 4123271

Structure parameters

• Formula: C49 H55 N2 O Si
• Calculated formula: C49 H55 N2 O Si
• SMILES: C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)c1ccc(/C=N/C2CC(C)(C)[N](C(C)(C)C2)=O)cc1
• 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: 20.8238 ± 0.0005 Å
• b: 9.89673 ± 0.00015 Å
• c: 24.1698 ± 0.0006 Å
• α: 90°
• β: 112.597 ± 0.003°
• γ: 90°
• Cell volume: 4598.7 ± 0.2 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 5
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No