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Information card for entry 4068987
Preview
| Coordinates | 4068987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 N2 |
|---|---|
| Calculated formula | C18 H14 N2 |
| SMILES | c1(ccc(cc1)C=C=C)/N=N/c1ccc(cc1)C=C=C |
| Title of publication | Synthesis and Characterization of Conjugated Diallenes and Their Binuclear Ruthenium η3-Allyl Complexes |
| Authors of publication | Xia, Jian-Long; Wu, Xianghua; Lu, Yinghui; Chen, Gang; Jin, Shan; Yu, Guang-ao; Liu, Sheng Hua |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 9 |
| Pages of publication | 2701 |
| a | 7.2305 ± 0.0003 Å |
| b | 6.3734 ± 0.0003 Å |
| c | 15.1771 ± 0.0007 Å |
| α | 90° |
| β | 90.956 ± 0.003° |
| γ | 90° |
| Cell volume | 699.31 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0793 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068987.cif |
| 264242 | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4068987.cif |
| 178579 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89. |
4068987.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068987.cif |
| 40077 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068987 via cif-deposit CGI script. |
4068987.cif |
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Users of the data should acknowledge the original authors of the
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