Information card for entry 7115598

Structure parameters

• Formula: C12 H10 N4 O3
• Calculated formula: C12 H10 N4 O3
• SMILES: O=C(Nc1ncccc1)Nc1ccccc1N(=O)=O
• Title of publication: Supramolecular pyridyl urea gels as soft matter with antibacterial properties against MRSA and/or E. coli
• Authors of publication: Komala Pandurangan; Jonathan A. Kitchen; Salvador Blasco; Francesca Paradisi; Thorfinnur Gunnlaugsson
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10819
• a: 6.9066 ± 0.0014 Å
• b: 7.942 ± 0.0016 Å
• c: 11.37 ± 0.002 Å
• α: 81.16 ± 0.03°
• β: 87.98 ± 0.03°
• γ: 67.14 ± 0.03°
• Cell volume: 567.7 ± 0.2 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 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: 0.0665
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No