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Information card for entry 4082794
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Coordinates | 4082794.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | tioconazole |
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Chemical name | 1-(2-((2-chlorothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole |
Formula | C16 H13 Cl3 N2 O S |
Calculated formula | C16 H13 Cl3 N2 O S |
SMILES | s1c(Cl)c(cc1)COC(c1c(Cl)cc(Cl)cc1)Cn1ccnc1 |
Title of publication | Synthesis and Biological Evaluation of Organoruthenium Complexes with Azole Antifungal Agents. First Crystal Structure of a Tioconazole Metal Complex |
Authors of publication | Kljun, Jakob; Scott, Antony James; Lanišnik Rižner, Tea; Keiser, Jennifer; Turel, Iztok |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 7 |
Pages of publication | 1594 |
a | 10.0379 ± 0.0002 Å |
b | 9.8171 ± 0.0002 Å |
c | 16.6786 ± 0.0003 Å |
α | 90° |
β | 90.75 ± 0.002° |
γ | 90° |
Cell volume | 1643.42 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0356 |
Residual factor for significantly intense reflections | 0.0284 |
Weighted residual factors for significantly intense reflections | 0.0653 |
Weighted residual factors for all reflections included in the refinement | 0.0697 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4082794.html
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structural data.