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Information card for entry 7205618
Preview
| Coordinates | 7205618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol:2(Isoquinolin-3(2H)-one) |
|---|---|
| Formula | C48 H36 N2 O4 |
| Calculated formula | C48 H36 N2 O4 |
| SMILES | C(#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(O)c1ccccc1.[nH]1c(=O)cc2c(cccc2)c1.[nH]1c(=O)cc2ccccc2c1 |
| 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 | 27.1065 ± 0.0012 Å |
| b | 9.2347 ± 0.0004 Å |
| c | 16.4901 ± 0.0008 Å |
| α | 90° |
| β | 115.402 ± 0.001° |
| γ | 90° |
| Cell volume | 3728.7 ± 0.3 Å3 |
| Cell temperature | 286 ± 2 K |
| Ambient diffraction temperature | 286 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
7205618.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205618.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205618.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. |
7205618.cif |
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Users of the data should acknowledge the original authors of the
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