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Information card for entry 4030641
Preview
| Coordinates | 4030641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 N2 |
|---|---|
| Calculated formula | C20 H14 N2 |
| SMILES | N#CC1(C2=C(CCc3ccccc23)C2=CC=CC=CC12)C#N |
| Title of publication | Substituted 5,6,11,12-tetradehydrodibenzo[a,e]cyclooctenes: syntheses, properties, and DFT studies of substituted Sondheimer-Wong diynes. |
| Authors of publication | Xu, Feng; Peng, Lifen; Shinohara, Kenta; Morita, Takamoto; Yoshida, Suguru; Hosoya, Takamitsu; Orita, Akihiro; Otera, Junzo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11592 - 11608 |
| a | 9.3495 ± 0.0005 Å |
| b | 10.1654 ± 0.0006 Å |
| c | 16.1135 ± 0.0009 Å |
| α | 99.921 ± 0.002° |
| β | 105.683 ± 0.002° |
| γ | 96.551 ± 0.002° |
| Cell volume | 1431.4 ± 0.14 Å3 |
| Cell temperature | 122 ± 2 K |
| Ambient diffraction temperature | 122 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1353 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030641.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030641.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4030641.cif |
| 131247 | 2015-02-06 | cif/ Adding structures of 4030641 via cif-deposit CGI script. |
4030641.cif |
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Users of the data should acknowledge the original authors of the
structural data.