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Information card for entry 1505726
Preview
| Coordinates | 1505726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H16 |
|---|---|
| Calculated formula | C24 H16 |
| SMILES | c1cc2[C@@H]3[C@H](c4c2c(c1)ccc4)[C@@H]1[C@H]3c2cccc3c2c1ccc3 |
| Title of publication | Energetics of the thermal dimerization of acenaphthylene to heptacyclene. |
| Authors of publication | Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 6 |
| Pages of publication | 2299 - 2307 |
| a | 7.827 ± 0.0005 Å |
| b | 4.8647 ± 0.0005 Å |
| c | 20.2212 ± 0.0016 Å |
| α | 90 ± 0.008° |
| β | 92.791 ± 0.006° |
| γ | 90 ± 0.007° |
| Cell volume | 769.03 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1505726.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. |
1505726.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1505726.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505726.cif |
| 47682 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505726 via cif-deposit CGI script. |
1505726.cif |
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Users of the data should acknowledge the original authors of the
structural data.