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Information card for entry 4509952
Preview
| Coordinates | 4509952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 11,12-bisC4F9dibenzphenazine |
|---|---|
| Chemical name | 11,12-bis(perfluorobutyl)-dibenz[a,c]phenazine |
| Formula | C28 H10 F18 N2 |
| Calculated formula | C28 H10 F18 N2 |
| SMILES | FC(F)(c1cc2nc3c(nc2cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(c2c3cccc2)cccc1)C(F)(F)C(F)(F)C(F)(F)F |
| Title of publication | Rational Design of Lamellar π–π Stacked Organic Crystalline Materials with Short Interplanar Distance |
| Authors of publication | Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wang, Zhihua; Sun, Haoran |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 350 |
| a | 7.3069 ± 0.0011 Å |
| b | 17.986 ± 0.003 Å |
| c | 39.263 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5160 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
4509952.cif |
| 179635 | 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 4/50/99. |
4509952.cif |
| 104147 | 2014-03-10 | cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script. |
4509952.cif |
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Users of the data should acknowledge the original authors of the
structural data.