Information card for entry 7220221

Structure parameters

• Chemical name: (4,4-(Bishydroxymethyl)cyclopentan-1,2-dithio)(ethylenedithio)-tetrathiafulvalene
• Formula: C15 H16 O2 S8
• Calculated formula: C15 H16 O2 S8
• SMILES: S1CCSC2=C1SC(=C1SC3=C(S1)S[C@H]1[C@@H](S3)CC(C1)(CO)CO)S2
• Title of publication: A family of unsymmetrical hydroxyl-substituted BEDT-TTF donors: syntheses, structures and preliminary thin film studies
• Authors of publication: Pilkington, Melanie; Wang, Qiang; Zecchini, Matteo; Wallis, John D.; Wu, Yiliang; Rawson, Jeremy Michael
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.2374 ± 0.0017 Å
• b: 6.1992 ± 0.0006 Å
• c: 34.267 ± 0.003 Å
• α: 90°
• β: 103.472 ± 0.004°
• γ: 90°
• Cell volume: 3767.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No