Information card for entry 1552282

Structure parameters

• Formula: C24 H18 N8 O2 S2
• Calculated formula: C24 H18 N8 O2 S2
• SMILES: S(c1cc(c(cc1Sc1ccc(OCCN=N#N)cc1)C#N)C#N)c1ccc(OCCN=N#N)cc1
• Title of publication: A stimuli responsive two component supramolecular hydrogelator with aggregation-induced emission properties.
• Authors of publication: Aschmann, Dennis; Riebe, Steffen; Neumann, Thorben; Killa, Dennis; Ostwaldt, Jan-Erik; Wölper, Christoph; Schmuck, Carsten; Voskuhl, Jens
• Journal of publication: Soft matter
• Year of publication: 2019
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 7117 - 7121
• a: 8.1066 ± 0.0007 Å
• b: 11.4813 ± 0.001 Å
• c: 13.2609 ± 0.0012 Å
• α: 93.055 ± 0.005°
• β: 100.818 ± 0.005°
• γ: 100.577 ± 0.005°
• Cell volume: 1186.78 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No