Information card for entry 1517780

Structure parameters

• Formula: C65 H48 N4 S4
• Calculated formula: C65 H48 N4 S4
• SMILES: S1C(SC(=C1c1ccc(cc1)/C=N/c1ccccc1)c1ccc(cc1)/C=N/c1ccccc1)=C1SC(=C(S1)c1ccc(/C=N/c2ccccc2)cc1)c1ccc(/C=N/c2ccccc2)cc1.c1(ccccc1)C
• Title of publication: Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework
• Authors of publication: Cai, Song-Liang; Zhang, Yue-Biao; Pun, Andrew B.; He, Bo; Yang, Jinhui; Toma, Francesca M.; Sharp, Ian D.; Yaghi, Omar M.; Fan, Jun; Zheng, Sheng-Run; Zhang, Wei-Guang; Liu, Yi
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4693
• a: 15.9142 ± 0.0007 Å
• b: 7.9235 ± 0.0004 Å
• c: 20.8037 ± 0.001 Å
• α: 90°
• β: 106.326 ± 0.003°
• γ: 90°
• Cell volume: 2517.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No