Information card for entry 2105303

Structure parameters

• Formula: C48 H32 N4 O0.5 S3
• Calculated formula: C48 H32 N4 O0.5 S3
• SMILES: s1c(nnc1c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1)c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1.O=C(C)CC
• Title of publication: Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory
• Authors of publication: Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: 667 - 676
• a: 8.9004 ± 0.0005 Å
• b: 37.195 ± 0.0017 Å
• c: 11.6645 ± 0.0006 Å
• α: 90°
• β: 104.005 ± 0.003°
• γ: 90°
• Cell volume: 3746.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 2.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes