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Information card for entry 4112670
Preview
| Coordinates | 4112670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H32 N2 |
|---|---|
| Calculated formula | C40 H32 N2 |
| SMILES | [nH]1c(c(c2c1c(c(nc2c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Zirconocene-Mediated Intermolecular Coupling of One Molecule of Si-Tethered Diyne with Three Molecules of Organonitriles: One-Pot Formation of Pyrrolo[3,2-c]pyridine Derivatives via Cleavage of C\τbN Triple Bonds of Organonitriles |
| Authors of publication | Xiaohua Sun; Congyang Wang; Zhiping Li; Shiwei Zhang; Zhenfeng Xi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 7172 - 7173 |
| a | 24.991 ± 0.005 Å |
| b | 51.872 ± 0.01 Å |
| c | 9.933 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12876 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112670.cif |
| 178897 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26. |
4112670.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112670.cif |
| 65079 | 2012-09-04 | cif/ Adding structures of 4112670 via cif-deposit CGI script. |
4112670.cif |
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Users of the data should acknowledge the original authors of the
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