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Information card for entry 4505912
Preview
| Coordinates | 4505912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | '2,2'-dihydroxybenzophenone |
|---|---|
| Formula | C13 H10 O3 |
| Calculated formula | C13 H10 O3 |
| SMILES | c1(c(cccc1)O)C(=O)c1c(cccc1)O |
| Title of publication | Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies |
| Authors of publication | Cole, Jacqueline M.; Waddell, Paul G.; Jayatilaka, Dylan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 2277 |
| a | 7.746 ± 0.007 Å |
| b | 12.245 ± 0.011 Å |
| c | 11.243 ± 0.01 Å |
| α | 90° |
| β | 109.523 ± 0.001° |
| γ | 90° |
| Cell volume | 1005.1 ± 1.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.1585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505912.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505912.cif |
| 179595 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59. |
4505912.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505912.cif |
| 57385 | 2012-05-18 | cif/ Adding structures of 4505912, 4505913, 4505914, 4505915, 4505916, 4505917 via cif-deposit CGI script. |
4505912.cif |
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Users of the data should acknowledge the original authors of the
structural data.