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Information card for entry 4001231
Preview
| Coordinates | 4001231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | phen:1,4-tfib 2/1 |
|---|---|
| Chemical name | phenazine:tetrafluoro-1,4-dioodobenzene 2/1 |
| Formula | C30 H16 F4 I2 N4 |
| Calculated formula | C30 H16 F4 I2 N4 |
| SMILES | c1ccc2c(c1)nc1c(n2)cccc1.c1ccc2c(c1)nc1c(n2)cccc1.Fc1c(I)c(F)c(c(c1F)I)F |
| Title of publication | Structural Equivalence of Br and I Halogen Bonds: A Route to Isostructural Materials with Controllable Properties |
| Authors of publication | Cinčić, Dominik; Friščić, Tomislav; Jones, William |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 21 |
| Pages of publication | 6623 |
| a | 5.6639 ± 0.0002 Å |
| b | 14.324 ± 0.0004 Å |
| c | 16.573 ± 0.0006 Å |
| α | 90° |
| β | 102.224 ± 0.001° |
| γ | 90° |
| Cell volume | 1314.08 ± 0.08 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001231.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001231.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001231.cif |
| 41927 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001230, 4001231, 4001232, 4001233, 4001234 via cif-deposit CGI script. |
4001231.cif |
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