Information card for entry 7221842

Structure parameters

• Chemical name: Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalenetriiodide chlorobenzene solvate 12.I3.PhCl
• Formula: C40 H31 Cl I3 N2 S4
• Calculated formula: C40 H31 Cl I3 N2 S4
• 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: 26.3842 ± 0.0014 Å
• b: 9.0879 ± 0.0002 Å
• c: 19.4801 ± 0.0009 Å
• α: 90°
• β: 123.371 ± 0.007°
• γ: 90°
• Cell volume: 3900.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No