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Information card for entry 7126905
Preview
Coordinates | 7126905.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Fluconazole |
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Formula | C13 H12 F2 N6 O |
Calculated formula | C13 H12 F2 N6 O |
SMILES | Fc1c(C(O)(Cn2ncnc2)Cn2ncnc2)ccc(F)c1 |
Title of publication | A general method for cultivating single crystals from melt microdroplets. |
Authors of publication | Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2020 |
Journal volume | 56 |
Journal issue | 69 |
Pages of publication | 9950 - 9953 |
a | 12.9345 ± 0.0002 Å |
b | 6.0221 ± 0.0001 Å |
c | 34.8527 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2714.78 ± 0.09 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0536 |
Residual factor for significantly intense reflections | 0.0485 |
Weighted residual factors for significantly intense reflections | 0.1241 |
Weighted residual factors for all reflections included in the refinement | 0.1275 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
255964 (current) | 2020-09-06 | cif/ Updating files of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 Original log message: Adding full bibliography for 7126896--7126915.cif. |
7126905.cif |
254291 | 2020-07-15 | cif/ Adding structures of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 via cif-deposit CGI script. |
7126905.cif |
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Users of the data should acknowledge the original authors of the
structural data.