Information card for entry 4000473

Structure parameters

• Chemical name: 3-(12-bromododecyl)thio-4-methylthio-3',4'-ethylenedithio-tetrathiafulvalene
• Formula: C21 H31 Br S8
• Calculated formula: C21 H31 Br S8
• SMILES: BrCCCCCCCCCCCCSC1=C(SC)SC(=C2SC3=C(S2)SCCS3)S1
• Title of publication: BEDT-TTF template crystallization with use of an electron donor molecule with dodecanethiol
• Authors of publication: Noh, Dong-Youn; Willing, Gerold A.; Han, Catherine Y.; Shin, Kyong-Soon; Geiser, Urs; Wang, H. Hau
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 5.3989 ± 0.0004 Å
• b: 48.565 ± 0.004 Å
• c: 10.5256 ± 0.0009 Å
• α: 90°
• β: 101.676 ± 0.004°
• γ: 90°
• Cell volume: 2702.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No