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Information card for entry 4508191
Preview
| Coordinates | 4508191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H56 O6 |
|---|---|
| Calculated formula | C78 H56 O6 |
| SMILES | OC1(c2ccccc2c2ccccc12)c1cccc(c1)c1cccc(c1)C1(O)c2ccccc2c2ccccc12.OC1(c2ccccc2c2ccccc12)c1cccc(c1)c1cccc(c1)C1(O)c2ccccc2c2ccccc12.O=C(O)C |
| 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 | 40.6532 ± 0.0009 Å |
| b | 12.2045 ± 0.0003 Å |
| c | 22.8237 ± 0.0005 Å |
| α | 90° |
| β | 94.682 ± 0.001° |
| γ | 90° |
| Cell volume | 11286.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1126 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
4508191.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. |
4508191.cif |
| 88905 | 2013-10-09 | cif/ Adding structures of 4508191 via cif-deposit CGI script. |
4508191.cif |
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Users of the data should acknowledge the original authors of the
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