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Information card for entry 7153720
Preview
| Coordinates | 7153720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H27 N3 O5 |
|---|---|
| Calculated formula | C38 H27 N3 O5 |
| SMILES | O(c1cc2C(c3ccc(OC)cc3)(c3ccc(OC)cc3)C3=C(C(=O)C(C3=C(c3ccc(OC)cc3)c2cc1)(C#N)C#N)C#N)C |
| Title of publication | Regioisomeric allene dimer formation by the reaction of tetraarylbutatrienes with tetracyanoethene. |
| Authors of publication | Ueta, Shoko; Hida, Kazuo; Nishiuchi, Masaki; Kawamura, Yasuhiko |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 17 |
| Pages of publication | 2784 - 2791 |
| a | 10.0721 ± 0.0002 Å |
| b | 13.6832 ± 0.0003 Å |
| c | 23.3065 ± 0.0004 Å |
| α | 90° |
| β | 95.6174 ± 0.0009° |
| γ | 90° |
| Cell volume | 3196.64 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0701 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153720.cif |
| 180323 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/37. |
7153720.cif |
| 109345 | 2014-04-10 | cif/ Adding structures of 7153712, 7153713, 7153714, 7153715, 7153716, 7153717, 7153718, 7153719, 7153720 via cif-deposit CGI script. |
7153720.cif |
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Users of the data should acknowledge the original authors of the
structural data.