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Information card for entry 7206856
Preview
| Coordinates | 7206856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-hydroxynaphthalene-8-carbaldehyde cpd 15 |
|---|---|
| Formula | C11 H8 O2 |
| Calculated formula | C11 H8 O2 |
| SMILES | Oc1cccc2cccc(c12)C=O |
| Title of publication | The use of the triptycene framework for observing O⋯CO molecular interactions |
| Authors of publication | Lari, Alberth; Pitak, Mateusz B.; Coles, Simon J.; Bresco, Emma; Belser, Peter; Beyeler, Andreas; Pilkington, Melanie; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 23 |
| Pages of publication | 6978 |
| a | 7.1576 ± 0.0005 Å |
| b | 29.301 ± 0.003 Å |
| c | 7.6537 ± 0.0007 Å |
| α | 90° |
| β | 91.699 ± 0.004° |
| γ | 90° |
| Cell volume | 1604.5 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.095 |
| Weighted residual factors for significantly intense reflections | 0.2343 |
| Weighted residual factors for all reflections included in the refinement | 0.2426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180399 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/68. |
7206856.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206856.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206856.cif |
| 31241 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206856, 7206857, 7206858, 7206859, 7206860 via cif-deposit CGI script. |
7206856.cif |
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Users of the data should acknowledge the original authors of the
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