Information card for entry 7241763

Structure parameters

• Formula: C36 H30 N12 O8 Zn
• Calculated formula: C36 H30 N12 O8 Zn
• SMILES: [Zn]1234([n]5ccccc5C(c5ccccn5)=[N]1NC(Nc1ccccc1)=[O]2)[n]1ccccc1C(c1ccccn1)=[N]3NC(Nc1ccccc1)=[O]4.N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 13.4129 ± 0.0008 Å
• b: 18.8966 ± 0.0012 Å
• c: 15.1602 ± 0.0009 Å
• α: 90°
• β: 113.177 ± 0.002°
• γ: 90°
• Cell volume: 3532.4 ± 0.4 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 120.78 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0794
• 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