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Information card for entry 1542462
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| Coordinates | 1542462.cif |
|---|---|
| Structure factors | 1542462.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-1-phenylpentan-1-one |
|---|---|
| Formula | C11 H13 Cl O |
| Calculated formula | C11 H13 Cl O |
| SMILES | ClCCCCC(=O)c1ccccc1 |
| Title of publication | 5-Chloro-1-phenylpentan-1-one |
| Authors of publication | Bechmann, Nicole; Kniess, Torsten; Pietzsch, Jens; König, Jonas; Köckerling, Martin |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x160055 |
| a | 5.2434 ± 0.0004 Å |
| b | 25.902 ± 0.002 Å |
| c | 7.7027 ± 0.0006 Å |
| α | 90° |
| β | 104.756 ± 0.005° |
| γ | 90° |
| Cell volume | 1011.64 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542462.cif 1542462.hkl |
| 177509 | 2016-03-04 | cif/ Updating files of 1542462 Original log message: Adding full bibliography for 1542462.cif. |
1542462.cif 1542462.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542462.cif 1542462.hkl |
| 176518 | 2016-02-17 | cif/ hkl/ Adding structures of 1542462 via cif-deposit CGI script. |
1542462.cif 1542462.hkl |
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Users of the data should acknowledge the original authors of the
structural data.