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Information card for entry 4508190
Preview
| Coordinates | 4508190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H48 N2 O2 |
|---|---|
| Calculated formula | C46 H48 N2 O2 |
| SMILES | c12ccccc1c1ccccc1C2(O)c1cccc(c1)c1cccc(C2(c3ccccc3c3ccccc23)O)c1.CCNCC.CCNCC |
| Title of publication | Host Polymorphs and Crystalline Host–Guest Complexes of 3,3′-Bis(9-hydroxy-9-fluorenyl)biphenyl |
| Authors of publication | Skobridis, Konstantinos; Theodorou, Vassiliki; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3985 |
| a | 11.8726 ± 0.0009 Å |
| b | 13.1383 ± 0.0011 Å |
| c | 12.2294 ± 0.001 Å |
| α | 90° |
| β | 90.072 ± 0.004° |
| γ | 90° |
| Cell volume | 1907.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508190.cif |
| 179617 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508190.cif |
| 88903 | 2013-10-09 | cif/ Adding structures of 4508190 via cif-deposit CGI script. |
4508190.cif |
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Users of the data should acknowledge the original authors of the
structural data.