Information card for entry 7221839

Structure parameters

• Chemical name: Bis(S-N-(1-phenyl)ethylpyrrolo)tetrathiafulvalenetriiodide THF solvate 11.I3.0.5THF
• Formula: C28 H26 I3 N2 O0.5 S4
• Calculated formula: C28 H26 I3 N2 O0.5 S4
• SMILES: I[I-]I.S1C(Sc2c1cn(c2)[C@@H](C)c1ccccc1)=C1Sc2cn(cc2S1)[C@@H](C)c1ccccc1.O1CCCC1
• Title of publication: Contrasting crystal packing arrangements in triiodide salts of radical cations of chiral bis(pyrrolo[3,4-d])tetrathiafulvalenes
• Authors of publication: Martin, Lee; Yang, Songjie; Brooks, Andrew C.; Horton, Peter N.; Male, Louise; Moulfi, Ourida; Harmand, Lydie; Day, Peter; Clegg, William; Harrington, Ross W.; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 38
• Pages of publication: 7354
• a: 9.446 ± 0.006 Å
• b: 17.339 ± 0.011 Å
• c: 37.04 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6067 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No