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Information card for entry 4108768
Preview
| Coordinates | 4108768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9,10,11,12,13,14-Hexaphenyl-15-oxo-9,14-dihydro-9,14- methanobenzo[h]naphtho[2,3-f]quinoline Bis(dichloromethane) Solvate |
|---|---|
| Formula | C60 H41 Cl4 N O |
| Calculated formula | C60 H41 Cl4 N O |
| Title of publication | Configurationally Stable Longitudinally Twisted Polycyclic Aromatic Compounds |
| Authors of publication | Robert S. Walters; Christina M. Kraml; Neal Byrne; Douglas M. Ho; Qian Qin; Frederick J. Coughlin; Stefan Bernhard; Robert A. Pascal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 16435 - 16441 |
| a | 12.8717 ± 0.0007 Å |
| b | 14.1496 ± 0.001 Å |
| c | 14.7329 ± 0.001 Å |
| α | 62.804 ± 0.002° |
| β | 80.102 ± 0.004° |
| γ | 84.972 ± 0.003° |
| Cell volume | 2351 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1116 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections | 0.1691 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections | 1.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108768.cif |
| 178833 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87. |
4108768.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108768.cif |
| 57138 | 2012-05-17 | cif/ Adding structures of 4108768 via cif-deposit CGI script. |
4108768.cif |
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Users of the data should acknowledge the original authors of the
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