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Information card for entry 4072021
Preview
| Coordinates | 4072021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C30 H24 |
|---|---|
| Calculated formula | C30 H24 |
| SMILES | C1(=C(CC/C1=C(\c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Carbon−Carbon Bond Formation of α-Alkynylzirconacyclopentenes via Cyclization or a Cu/Pd-Mediated Cyclization/Cross-Coupling Sequence with Aryl Iodides |
| Authors of publication | Chen, Jingjin; Li, Yuxue; Gao, Hongjun; Liu, Yuanhong |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 21 |
| Pages of publication | 5619 |
| a | 6.4454 ± 0.0014 Å |
| b | 11.125 ± 0.003 Å |
| c | 15.38 ± 0.003 Å |
| α | 92.479 ± 0.004° |
| β | 92.629 ± 0.004° |
| γ | 95.834 ± 0.005° |
| Cell volume | 1094.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1502 |
| Residual factor for significantly intense reflections | 0.0853 |
| Weighted residual factors for significantly intense reflections | 0.1964 |
| Weighted residual factors for all reflections included in the refinement | 0.2253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| 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. |
4072021.cif |
| 178609 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/20. |
4072021.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072021.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072021.cif |
| 44178 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072021 via cif-deposit CGI script. |
4072021.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.