Information card for entry 7115599

Structure parameters

• Formula: C12 H10 F N3 O
• Calculated formula: C12 H10 F N3 O
• SMILES: N(C(=O)Nc1ccc(F)cc1)c1cccnc1
• 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: 4.5349 ± 0.0009 Å
• b: 11.591 ± 0.002 Å
• c: 10.686 ± 0.002 Å
• α: 90°
• β: 98.22 ± 0.03°
• γ: 90°
• Cell volume: 555.93 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No