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Information card for entry 4503214
Preview
| Coordinates | 4503214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H14 O |
|---|---|
| Calculated formula | C16 H14 O |
| SMILES | c1(/C=C/C(=O)c2ccccc2)ccc(cc1)C |
| Title of publication | Disappearing and Reappearing Polymorphism inp-Methylchalcone |
| Authors of publication | Barsky, Inna; Bernstein, Joel; Stephens, Peter W.; Stone, Kevin H.; Cheung, Eugene; Hickey, Magali B.; Henck, Jan-Olav |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 63 |
| a | 5.8731 ± 0.0017 Å |
| b | 16.762 ± 0.005 Å |
| c | 12.554 ± 0.004 Å |
| α | 90° |
| β | 93.499 ± 0.009° |
| γ | 90° |
| Cell volume | 1233.6 ± 0.6 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
4503214.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. |
4503214.cif |
| 179563 | 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 4/50/32. |
4503214.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4503214.cif |
| 41419 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503214 via cif-deposit CGI script. |
4503214.cif |
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Users of the data should acknowledge the original authors of the
structural data.