Information card for entry 2105305

Structure parameters

• Formula: C53 H36 N4 S3
• Calculated formula: C53 H36 N4 S3
• SMILES: s1c(nnc1c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1)c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1.c1(ccccc1)C
• 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: 8.9068 ± 0.0017 Å
• b: 11.651 ± 0.002 Å
• c: 21.201 ± 0.004 Å
• α: 100.671 ± 0.007°
• β: 100.792 ± 0.007°
• γ: 103.193 ± 0.007°
• Cell volume: 2043.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes