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Information card for entry 1507495
Preview
| Coordinates | 1507495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetrakis(bicyclo[2.2.2]octeno)fluorene |
|---|---|
| Formula | C37 H42 |
| Calculated formula | C37 H42 |
| SMILES | c12c3c(c4c(c1c1c(c5c(c6c1C1CCC6CC1)C1CCC5CC1)C2)C1CCC4CC1)C1CCC3CC1 |
| Title of publication | Radical Cation and Dication of Fluorene Fully Annelated with Bicyclo[2.2.2]octene Units: Importance of the Quinoidal Resonance Structure in the Cationic Fluorene |
| Authors of publication | Nishinaga, Tohru; Inoue, Ryota; Matsuura, Akira; Komatsu, Koichi |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 23 |
| Pages of publication | 4117 |
| a | 10.3419 ± 0.001 Å |
| b | 22.206 ± 0.002 Å |
| c | 12.4509 ± 0.0016 Å |
| α | 90.042 ± 0.003° |
| β | 114.478 ± 0.002° |
| γ | 89.959 ± 0.002° |
| Cell volume | 2602.4 ± 0.5 Å3 |
| Cell temperature | 123 ± 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 | 0.0945 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1704 |
| Weighted residual factors for all reflections included in the refinement | 0.1755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507495.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. |
1507495.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507495.cif |
| 54194 | 2012-04-21 | cif/ Adding structures of 1507495, 1507496 via cif-deposit CGI script. |
1507495.cif |
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Users of the data should acknowledge the original authors of the
structural data.