Information card for entry 7204056

Structure parameters

• Chemical name: dithieno[3,2-b;2',3'-d]thiophene-2-carboxylic acid / tris(imidazoline), 3:1 complex / ethanol/chloroform solvate
• Formula: C45 H37 Cl3 N6 O7 S9
• Calculated formula: C45 H37 Cl3 N6 O7 S9
• SMILES: ClC(Cl)Cl.s1c(C(=O)[O-])cc2sc3ccsc3c12.s1c(C(=O)[O-])cc2sc3ccsc3c12.s1c(C(=O)[O-])cc2sc3ccsc3c12.OCC.N1C(=[NH+]CC1)c1cc(cc(c1)C1=[NH+]CCN1)C1=[NH+]CCN1
• Title of publication: Luminescent supramolecular assemblies based on hydrogen­bonded complexes of stilbenecarboxylic acids and dithieno[3,2­b:2',3'­d]thiophene­2­carboxylic acids with a tris(imidazoline) base
• Authors of publication: Osterod, Frank; Peters, Lars; Kraft, Arno; Sano, Takeshi; Morrison, John J.; Feeder, Neil; Holmes, Andrew B.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1625
• a: 9.8977 ± 0.0007 Å
• b: 32.031 ± 0.002 Å
• c: 16.209 ± 0.001 Å
• α: 90°
• β: 107.72 ± 0.01°
• γ: 90°
• Cell volume: 4895 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.6883 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No