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Information card for entry 7205616
Preview
| Coordinates | 7205616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N2 O6 |
|---|---|
| Calculated formula | C22 H22 N2 O6 |
| SMILES | C1(=O)[C@H]2c3ccccc3[C@@H](N1)[C@@H]1C(=O)N[C@H]2c2c1cccc2.O=C(O)C.O=C(O)C |
| Title of publication | Formation of different photodimers of isoquinolinone by irradiation of solid molecular compounds |
| Authors of publication | Cao, Deng-Ke; Sreevidya, Thekku V.; Botoshansky, Mark; Golden, Gilad; Benedict, Jason B.; Kaftory, Menahem |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3181 |
| a | 7.102 ± 0.006 Å |
| b | 7.909 ± 0.006 Å |
| c | 9.35 ± 0.005 Å |
| α | 97.37 ± 0.03° |
| β | 95.76 ± 0.03° |
| γ | 101.14 ± 0.03° |
| Cell volume | 506.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.112 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.817 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180387 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56. |
7205616.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205616.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205616.cif |
| 20973 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205615, 7205616, 7205617, 7205618, 7205619, 7205620, 7205621, 7205622, 7205623 via cif-deposit CGI script. |
7205616.cif |
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Users of the data should acknowledge the original authors of the
structural data.