Information card for entry 7200795

Structure parameters

• Chemical name: Bis(S-N-(1-phenylethyl)pyrrolo)tetrathiafulvalene
• Formula: C26 H22 N2 S4
• Calculated formula: C26 H22 N2 S4
• SMILES: c12c(cn(c1)[C@@H](C)c1ccccc1)SC(=C1Sc3c(cn(c3)[C@@H](C)c3ccccc3)S1)s2
• Title of publication: Novel enantiopure bis(pyrrolo)tetrathiafulvalene donors exhibiting chiral crystal packing arrangements
• Authors of publication: Yang, Songjie; Brooks, Andrew C.; Martin, Lee; Day, Peter; Li, Hongchao; Horton, Peter; Male, Louise; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 993
• a: 7.4847 ± 0.0004 Å
• b: 7.4847 ± 0.0004 Å
• c: 42.565 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No