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Information card for entry 4023179
Preview
| Coordinates | 4023179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C38 H36 N4 O3 |
|---|---|
| Calculated formula | C38 H36 N4 O3 |
| SMILES | [nH]1c2nc3c(c(c2c2c1cccc2)c1c2cc(ccc2nc2[nH]c4ccccc4c12)C)cc(cc3)C.O=C(C)C.O=C(C)C.O |
| Title of publication | Bis(heterocumulenes) Derived from the 1,4-Diphenyl-1,3-butadiyne Framework. Synthesis of Three New Classes of Axially Chiral Biheteroaryls |
| Authors of publication | Mateo Alajarín; Baltasar Bonillo; Ángel Vidal; Delia Bautista |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 291 - 294 |
| a | 14.6892 ± 0.0011 Å |
| b | 12.4535 ± 0.0008 Å |
| c | 18.4788 ± 0.0012 Å |
| α | 90° |
| β | 111.964 ± 0.002° |
| γ | 90° |
| Cell volume | 3135 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1047 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4023179.cif |
| 178410 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/31. |
4023179.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023179.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023179.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023179.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023179.cif |
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