Information card for entry 7233709

Structure parameters

• Formula: C38 H23 Cl S2
• Calculated formula: C38 H23 Cl S2
• SMILES: c1(ccccc1)C1(c2ccccc2)c2c(cccc2)C2(c3ccccc3)c3c1c(c1c(c3c3c2ccs3)ccs1)Cl
• Title of publication: Connecting molecule oxidation to single crystal structural and charge transport properties in rubrene derivatives
• Authors of publication: S. Uttiya; L. Miozzo; E. M. Fumagalli; S. Bergantin; R. Ruffo; M. Parravicini; A. Papagni; M. Moret; A. Sassella
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4147 - 4155
• a: 16.3862 ± 0.001 Å
• b: 8.9089 ± 0.0006 Å
• c: 19.3895 ± 0.0014 Å
• α: 90°
• β: 98.168 ± 0.003°
• γ: 90°
• Cell volume: 2801.8 ± 0.3 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 4
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No