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Information card for entry 1502651
Preview
| Coordinates | 1502651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H22 |
|---|---|
| Calculated formula | C21 H22 |
| SMILES | C(=C=C1C(C1(C)C)(C)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Chemistry of vinylidenecyclopropanes. |
| Authors of publication | Shi, Min; Shao, Li-Xiong; Lu, Jian-Mei; Wei, Yin; Mizuno, Kazuhiko; Maeda, Hajime |
| Journal of publication | Chemical reviews |
| Year of publication | 2010 |
| Journal volume | 110 |
| Journal issue | 10 |
| Pages of publication | 5883 - 5913 |
| a | 10.3256 ± 0.001 Å |
| b | 11.1547 ± 0.0011 Å |
| c | 15.7258 ± 0.0015 Å |
| α | 108.462 ± 0.002° |
| β | 93.591 ± 0.002° |
| γ | 91.936 ± 0.002° |
| Cell volume | 1711.9 ± 0.3 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 | 0.0881 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1198 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502651.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502651.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502651.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502651.cif |
| 36604 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502651 via cif-deposit CGI script. |
1502651.cif |
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Users of the data should acknowledge the original authors of the
structural data.