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Information card for entry 4509951
Preview
| Coordinates | 4509951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 11,12-bisC3F7dibenzphenazine |
|---|---|
| Chemical name | 11,12-bis(perfluoropropyl)-dibenz[a,c]phenazine |
| Formula | C26 H10 F14 N2 |
| Calculated formula | C26 H10 F14 N2 |
| SMILES | n1c2cc(C(C(C(F)(F)F)(F)F)(F)F)c(cc2nc2c1c1c(c3c2cccc3)cccc1)C(C(C(F)(F)F)(F)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 | 16.966 ± 0.004 Å |
| b | 38.644 ± 0.01 Å |
| c | 6.9694 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4569 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 68 |
| Hermann-Mauguin space group symbol | C c c a :2 |
| Hall space group symbol | -C 2a 2ac |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| 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. |
4509951.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4509951.cif |
| 104147 | 2014-03-10 | cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script. |
4509951.cif |
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Users of the data should acknowledge the original authors of the
structural data.