Information card for entry 7115596

Structure parameters

• Formula: C12 H10 F N3 O
• Calculated formula: C12 H10 F N3 O
• SMILES: O=C(Nc1ncccc1)Nc1ccc(F)cc1
• 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: 11.785 ± 0.002 Å
• b: 5.7638 ± 0.0012 Å
• c: 16.482 ± 0.003 Å
• α: 90°
• β: 102.47 ± 0.03°
• γ: 90°
• Cell volume: 1093.2 ± 0.4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 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: 0.0523
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No