Information card for entry 7211349

Structure parameters

• Common name: compound4
• Formula: C26 H20 O5 S8
• Calculated formula: C26 H20 O5 S8
• SMILES: S1C(=C2Sc3ccccc3S2)S[C@@]2([C@H]1[C@@H]1SC(S[C@]21C(=O)O)=C1Sc2c(S1)cccc2)C(=O)O.O1CCCC1
• Title of publication: Solid state photodimerisation of tetrathiafulvalene derivatives bearing carboxylate and carboxylic acid substituents
• Authors of publication: Simao, Claudia; Mas-Torrent, Marta; André, Vânia; Teresa Duarte, M.; Techert, Simone; Veciana, Jaume; Rovira, Concepció
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 9878
• a: 43.192 ± 0.004 Å
• b: 6.091 ± 0.003 Å
• c: 23.009 ± 0.006 Å
• α: 90°
• β: 91.706 ± 0.009°
• γ: 90°
• Cell volume: 6051 ± 3 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: 0.0809
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No