Information card for entry 7221840

Structure parameters

• Chemical name: Bis(S-N-(1-phenyl)ethylpyrrolo)tetrathiafulvalenetriiodide 11.I3
• Formula: C26 H22 I3 N2 S4
• Calculated formula: C26 H22 I3 N2 S4
• SMILES: C1(=C2Sc3c(S2)cn(c3)[C@@H](C)c2ccccc2)Sc2c(cn(c2)[C@@H](C)c2ccccc2)S1.I[I][I-]
• 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: 9.4562 ± 0.0016 Å
• b: 9.5572 ± 0.0014 Å
• c: 53.944 ± 0.009 Å
• α: 89.206 ± 0.005°
• β: 87.608 ± 0.003°
• γ: 60.661 ± 0.005°
• Cell volume: 4246 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1848
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No