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Information card for entry 7126913
Preview
Coordinates | 7126913.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Paracetamol |
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Formula | C8 H9 N O2 |
Calculated formula | C8 H9 N O2 |
SMILES | Oc1ccc(NC(=O)C)cc1 |
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 | 7.0895 ± 0.0001 Å |
b | 9.2112 ± 0.0001 Å |
c | 11.5966 ± 0.0001 Å |
α | 90° |
β | 97.89 ± 0.001° |
γ | 90° |
Cell volume | 750.122 ± 0.015 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0433 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.1125 |
Weighted residual factors for all reflections included in the refinement | 0.1137 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
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. |
7126913.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. |
7126913.cif |
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Users of the data should acknowledge the original authors of the
structural data.