Information card for entry 7241759

Structure parameters

• Formula: C18 H15 N5 O
• Calculated formula: C18 H15 N5 O
• SMILES: n1ccccc1C(=NNC(=O)Nc1ccccc1)c1ccccn1
• Title of publication: Evaluating the role of a urea-like motif in enhancing the thermal and mechanical strength of supramolecular gels
• Authors of publication: Tómasson, Daníel Arnar; Ghosh, Dipankar; Kurup, M. R. Prathapachandra; Mulvee, Matthew T.; Damodaran, Krishna K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 617 - 628
• a: 3.8464 ± 0.0001 Å
• b: 11.0679 ± 0.0003 Å
• c: 35.2718 ± 0.0009 Å
• α: 90°
• β: 91.812 ± 0.001°
• γ: 90°
• Cell volume: 1500.83 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.97 K
• Number of distinct elements: 4
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No