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Information card for entry 2238345
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| Coordinates | 2238345.cif |
|---|---|
| Structure factors | 2238345.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Diphenylmethylidene)-2,3-dihydro-1<i>H</i>-inden-1-one |
|---|---|
| Formula | C22 H16 O |
| Calculated formula | C22 H16 O |
| SMILES | O=C1C(=C(c2ccccc2)c2ccccc2)Cc2c1cccc2 |
| Title of publication | 2-(Diphenylmethylidene)-2,3-dihydro-1<i>H</i>-inden-1-one |
| Authors of publication | Zhang, Tao; Bandero, Vilmar; McCabe, Tom; Frankish, Neil; Sheridan, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1306 - o1307 |
| a | 9.1634 ± 0.0018 Å |
| b | 17.57 ± 0.003 Å |
| c | 10.717 ± 0.004 Å |
| α | 90° |
| β | 117.89 ± 0.02° |
| γ | 90° |
| Cell volume | 1525 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.1452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.254 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238345.cif 2238345.hkl |
| 181305 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/83. |
2238345.cif 2238345.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2238345.cif 2238345.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238345.cif 2238345.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238345.cif 2238345.hkl |
| 88186 | 2013-09-04 | cif/ Adding structures of 2238345 via cif-deposit CGI script. |
2238345.cif |
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Users of the data should acknowledge the original authors of the
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