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Information card for entry 1502744
Preview
| Coordinates | 1502744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H14 O |
|---|---|
| Calculated formula | C20 H14 O |
| SMILES | o1c(c2ccccc2c1c1ccccc1)c1ccccc1 |
| Title of publication | Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran. |
| Authors of publication | Schwerin, Andrew F.; Johnson, Justin C.; Smith, Millicent B.; Sreearunothai, Paiboon; Popović, Duska; Cerný, Jirí; Havlas, Zdenek; Paci, Irina; Akdag, Akin; MacLeod, Matthew K.; Chen, Xudong; David, Donald E.; Ratner, Mark A.; Miller, John R.; Nozik, Arthur J.; Michl, Josef |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 3 |
| Pages of publication | 1457 - 1473 |
| a | 12.8954 ± 0.001 Å |
| b | 5.5486 ± 0.0004 Å |
| c | 20.0322 ± 0.0015 Å |
| α | 90° |
| β | 106.472 ± 0.002° |
| γ | 90° |
| Cell volume | 1374.51 ± 0.18 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1113 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502744.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502744.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502744.cif |
| 36691 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502744 via cif-deposit CGI script. |
1502744.cif |
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Users of the data should acknowledge the original authors of the
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