Information card for entry 7221844

Structure parameters

• Chemical name: Bis(S-N-(1-phenylethyl)-2,5-dihydropyrrolo)tetrathiafulvalene triiodide 13.I3
• Formula: C26 H22 I3 N2 S4
• Calculated formula: C26 H22 I3 N2 S4
• SMILES: [I-](I)I.S1C(Sc2c1cn(c2)[C@H](c1ccccc1)C)=C1Sc2c(S1)cn(c2)[C@H](c1ccccc1)C
• 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: 9.484 ± 0.01 Å
• b: 19.551 ± 0.014 Å
• c: 30.639 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5681 ± 7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.2909
• Residual factor for significantly intense reflections: 0.1588
• Weighted residual factors for significantly intense reflections: 0.2564
• Weighted residual factors for all reflections included in the refinement: 0.3222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No