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Information card for entry 4505916
Preview
| Coordinates | 4505916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4-dihydroxybenzophenone, 4,13-diaza-18-crown-6 |
|---|---|
| Formula | C38 H46 N2 O10 |
| Calculated formula | C38 H46 N2 O10 |
| SMILES | c1(ccccc1)C(=O)c1c(O)cc(O)cc1.N1CCOCCOCCNCCOCCOCC1.c1(ccccc1)C(=O)c1c(O)cc(O)cc1 |
| 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 | 9.7905 ± 0.0007 Å |
| b | 9.9569 ± 0.0008 Å |
| c | 10.8028 ± 0.0009 Å |
| α | 63.925 ± 0.004° |
| β | 72.701 ± 0.004° |
| γ | 87.72 ± 0.004° |
| Cell volume | 898.03 ± 0.13 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.7107 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. |
4505916.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. |
4505916.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4505916.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505916.cif |
| 57385 | 2012-05-18 | cif/ Adding structures of 4505912, 4505913, 4505914, 4505915, 4505916, 4505917 via cif-deposit CGI script. |
4505916.cif |
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Users of the data should acknowledge the original authors of the
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