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Information card for entry 4506489
Preview
| Coordinates | 4506489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Hexakis(4-fluorophenoxy)cyclotriphosphazene |
|---|---|
| Formula | C36 H24 F6 N3 O6 P3 |
| Calculated formula | C36 H24 F6 N3 O6 P3 |
| SMILES | P1(=NP(=NP(=N1)(Oc1ccc(F)cc1)Oc1ccc(F)cc1)(Oc1ccc(F)cc1)Oc1ccc(F)cc1)(Oc1ccc(F)cc1)Oc1ccc(F)cc1 |
| Title of publication | A Series of Polymorphs of Hexakis(4-fluorophenoxy)cyclotriphosphazene |
| Authors of publication | Wahl, Helene; Haynes, Delia A.; le Roex, Tanya |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 4031 |
| a | 25.993 ± 0.002 Å |
| b | 15.7837 ± 0.0015 Å |
| c | 16.8365 ± 0.0016 Å |
| α | 90° |
| β | 90.213 ± 0.001° |
| γ | 90° |
| Cell volume | 6907.4 ± 1.1 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1238 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.825 |
| 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. |
4506489.cif |
| 179600 | 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 4/50/64. |
4506489.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506489.cif |
| 66193 | 2012-09-09 | cif/ Adding structures of 4506483, 4506484, 4506485, 4506486, 4506487, 4506488, 4506489 via cif-deposit CGI script. |
4506489.cif |
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Users of the data should acknowledge the original authors of the
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