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Information card for entry 7115601
Preview
Coordinates | 7115601.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H10 N4 O3 |
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Calculated formula | C12 H10 N4 O3 |
SMILES | O=C(Nc1cccnc1)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 | 11.9799 ± 0.0018 Å |
b | 7.3695 ± 0.0013 Å |
c | 25.427 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2244.8 ± 0.6 Å3 |
Cell temperature | 107 ± 2 K |
Ambient diffraction temperature | 107 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0407 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0875 |
Weighted residual factors for all reflections included in the refinement | 0.0921 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7115601.html
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structural data.