Information card for entry 7115602

Structure parameters

• Common name: KP121
• Formula: C12 H11 F2 N3 O2
• Calculated formula: C12 H11 F2 N3 O2
• SMILES: Fc1ccc(NC(=O)Nc2ccncc2)c(F)c1.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: 8.9104 ± 0.0003 Å
• b: 9.9683 ± 0.0003 Å
• c: 13.1855 ± 0.0004 Å
• α: 91.865 ± 0.002°
• β: 92.788 ± 0.002°
• γ: 91.591 ± 0.002°
• Cell volume: 1168.65 ± 0.06 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: 0.094
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No