Information card for entry 2105306

Structure parameters

• Formula: C52 H40 N4 O3 S3
• Calculated formula: C52 H40 N4 O3 S3
• SMILES: c1sc(c(c1)c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1nnc(s1)c1sccc1c1ccc(cc1)n1c2ccccc2c2c1cccc2.C1COCCO1.C1COCCO1
• 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: 12.5233 ± 0.0004 Å
• b: 11.2845 ± 0.0004 Å
• c: 29.4786 ± 0.001 Å
• α: 90°
• β: 94.1313 ± 0.0018°
• γ: 90°
• Cell volume: 4155.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 2.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes