Information card for entry 1518237

Structure parameters

• Common name: TTPO
• Chemical name: 5,6,7-trithiapentacene-13-one
• Formula: C22 H10 O S3
• Calculated formula: C22 H10 O S3
• SMILES: O=C1c2cc3ccccc3c3c2C2c4c(SS=2S3)c2ccccc2cc14
• Title of publication: A Robust, High-Temperature Organic Semiconductor
• Authors of publication: Kintigh, Jeremy T.; Hodgson, Jennifer L.; Singh, Anup; Pramanik, Chandrani; Larson, Amanda M.; Zhou, Lei; Briggs, Jonathan B.; Noll, Bruce C.; Kheirkhahi, Erfan; Pohl, Karsten; McGruer, Nicol E.; Miller, Glen P.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 46
• Pages of publication: 26955
• a: 9.0844 ± 0.0006 Å
• b: 7.373 ± 0.0005 Å
• c: 23.5319 ± 0.0015 Å
• α: 90°
• β: 90.457 ± 0.004°
• γ: 90°
• Cell volume: 1576.1 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No