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Information card for entry 4508189
Preview
| Coordinates | 4508189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H38 O4 S2 |
|---|---|
| Calculated formula | C42 H38 O4 S2 |
| SMILES | OC1(c2cc(ccc2)c2cccc(C3(c4ccccc4c4ccccc34)O)c2)c2ccccc2c2ccccc12.CS(C)=O.CS(C)=O |
| 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 | 8.2821 ± 0.0002 Å |
| b | 8.3786 ± 0.0002 Å |
| c | 13.545 ± 0.0004 Å |
| α | 86.412 ± 0.001° |
| β | 72.722 ± 0.001° |
| γ | 73.155 ± 0.001° |
| Cell volume | 858.71 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
4508189.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. |
4508189.cif |
| 88901 | 2013-10-09 | cif/ Adding structures of 4508189 via cif-deposit CGI script. |
4508189.cif |
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Users of the data should acknowledge the original authors of the
structural data.