Information card for entry 7200796

Structure parameters

• Chemical name: Bis(R-N-(1-naphthyl)ethyl-2,5-dihydropyrrolo)tetrathiafulvalene
• Formula: C34 H30 N2 S4
• Calculated formula: C34 H30 N2 S4
• SMILES: S1C(SC2=C1CN(C2)[C@H](C)c1cccc2ccccc12)=C1SC2=C(S1)CN(C2)[C@H](C)c1cccc2ccccc12
• 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: 12.705 ± 0.003 Å
• b: 6.1713 ± 0.0012 Å
• c: 19.492 ± 0.004 Å
• α: 90°
• β: 108.72 ± 0.03°
• γ: 90°
• Cell volume: 1447.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No