Information card for entry 7110328

Structure parameters

• Common name: N,N'-bis(4-((E)-2-(6-(dimethylamino)-1,3-benzothiazol-2-yl) vinyl)phenyl)pyridine-2,6-dicarboxamide dimethylformamide
• Chemical name: N,N'-bis(4-{(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl] vinyl}phenyl)pyridine-2,6-dicarboxamide dimethylformamide
• Formula: C44 H42 N8 O3 S2
• Calculated formula: C43.997 H42 N7.999 O2.999 S2
• 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: 8.5487 ± 0.0015 Å
• b: 31.823 ± 0.006 Å
• c: 14.972 ± 0.003 Å
• α: 90°
• β: 97.703 ± 0.004°
• γ: 90°
• Cell volume: 4036.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1725
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No