Information card for entry 7241758

Structure parameters

• Formula: C36 H26 N8 O2 Zn
• Calculated formula: C36 H26 N8 O2 Zn
• SMILES: [Zn]1234([n]5ccccc5C(c5ccccn5)=[N]1N=C(c1ccccc1)O2)[n]1ccccc1C(c1ccccn1)=[N]3N=C(c1ccccc1)O4
• 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: 18.2863 ± 0.0011 Å
• b: 11.3902 ± 0.0006 Å
• c: 30.447 ± 0.002 Å
• α: 90°
• β: 106.745 ± 0.002°
• γ: 90°
• Cell volume: 6072.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.98 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No