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Information card for entry 3500028
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| Coordinates | 3500028.cif |
|---|---|
| Structure factors | 3500028.hkl |
| Common name | 2-Formylnaphthalene |
|---|---|
| Chemical name | 2-Naphthalenecarboxaldehyde |
| Formula | C11 H8 O |
| Calculated formula | C11 H8 O |
| SMILES | O=Cc1ccc2ccccc2c1 |
| Title of publication | 2-Naphthalenecarboxaldehyde |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2016 |
| a | 6.3287 ± 0.0004 Å |
| b | 7.4523 ± 0.0004 Å |
| c | 16.8507 ± 0.001 Å |
| α | 90° |
| β | 92.703 ± 0.004° |
| γ | 90° |
| Cell volume | 793.85 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0648 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181860 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500028.cif 3500028.hkl |
| 177179 | 2016-03-03 | cif/ hkl/ Adding structures of 3500028 via cif-deposit CGI script. |
3500028.cif 3500028.hkl |
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Users of the data should acknowledge the original authors of the
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