Information card for entry 4129494

Structure parameters

• Formula: C33 H39 N9 O9 S3
• Calculated formula: C33 H39 N9 O9 S3
• SMILES: c1(/C=N/NC(=O)c2ccncc2)c(c(c(c(c1O)/C=N/NC(=O)c1ccncc1)O)/C=N/NC(=O)c1ccncc1)O.S(=O)(C)C.CS(C)=O.CS(C)=O
• Title of publication: Gelation Landscape Engineering Using a Multi-Reaction Supramolecular Hydrogelator System.
• Authors of publication: Foster, Jamie S.; Żurek, Justyna M; Almeida, Nuno M. S.; Hendriksen, Wouter E.; le Sage, Vincent A. A.; Lakshminarayanan, Vasudevan; Thompson, Amber L.; Banerjee, Rahul; Eelkema, Rienk; Mulvana, Helen; Paterson, Martin J.; van Esch, Jan H.; Lloyd, Gareth O.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 45
• Pages of publication: 14236 - 14239
• a: 18.241 ± 0.002 Å
• b: 18.241 ± 0.002 Å
• c: 6.5002 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1873.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections: 0.1737
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9566
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No