Information card for entry 7110329

Structure parameters

• Common name: N,N'-bis(4-((E)-2-(6-(dimethylamino)-1,3-benzothiazol-2-yl) vinyl)phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide tetrahydrofuran?
• Chemical name: N,N'-bis(4-{(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl] vinyl}phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide tetrahydrofuran?
• Formula: C53 H61 N7 O5.5 S3
• Calculated formula: C52.996 H41 N7 O5.498 S2.998
• Title of publication: A charge transfer-type fluorescent molecular sensor that ?lights up? in the visible upon hydrogen bond-assisted complexation of anionsElectronic Supplementary Information (ESI) available: details on synthesis, X-ray structure analysis, NMR and competition studies. See http://www.rsc.org/suppdata/cc/b4/b405207b/
• Authors of publication: Kovalchuk, Anton; Bricks, Julia L.; Reck, G�nter; Rurack, Knut; Schulz, Burkhard; Szumna, Agnieszka; Wei�hoff, Hardy
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 17
• Pages of publication: 1946 - 1947
• a: 8.5978 ± 0.0016 Å
• b: 12.4 ± 0.002 Å
• c: 26.453 ± 0.004 Å
• α: 99.094 ± 0.014°
• β: 97.226 ± 0.014°
• γ: 107.448 ± 0.017°
• Cell volume: 2611.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2976
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.2606
• Weighted residual factors for all reflections included in the refinement: 0.3387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No