Information card for entry 4129495

Structure parameters

• Formula: C31 H28 N6 O7
• Calculated formula: C31 H28 N6 O7
• SMILES: c1(c(c(c(c(c1O)/C=N/NC(=O)c1ccccc1)O)/C=N/NC(=O)c1ccccc1)O)/C=N/NC(=O)c1ccccc1.OC
• 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: 13.8028 ± 0.0005 Å
• b: 15.1095 ± 0.0005 Å
• c: 15.4786 ± 0.0005 Å
• α: 70.541 ± 0.003°
• β: 66.375 ± 0.003°
• γ: 88.032 ± 0.003°
• Cell volume: 2770.19 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0426
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9988
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No