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Information card for entry 1507529
Preview
| Coordinates | 1507529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-diphenyladamantane ? |
|---|---|
| Formula | C22 H24 |
| Calculated formula | C22 H24 |
| SMILES | C12(CC3(CC(C2)CC(C1)C3)c1ccccc1)c1ccccc1 |
| Title of publication | Long-Range Magnetic Interactions intrans-1,4-Cyclohexylene- and 1,3-Adamantylene-bis(p-nitrenylbenzene) by π−σ−π Hyperconjugation |
| Authors of publication | Tukada, Hideyuki; Mochizuki, Katsura |
| Journal of publication | Organic Letters |
| Year of publication | 2001 |
| Journal volume | 3 |
| Journal issue | 21 |
| Pages of publication | 3305 |
| a | 18.995 ± 0.005 Å |
| b | 18.995 ± 0.005 Å |
| c | 7.835 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2448.2 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 159 |
| Hermann-Mauguin space group symbol | P 3 1 c |
| Hall space group symbol | P 3 -2c |
| Residual factor for all reflections | 0.13 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1507529.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. |
1507529.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507529.cif |
| 54231 | 2012-04-24 | cif/ Adding structures of 1507528, 1507529 via cif-deposit CGI script. |
1507529.cif |
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Users of the data should acknowledge the original authors of the
structural data.