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Information card for entry 7205208
Preview
| Coordinates | 7205208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H11 I N2 |
|---|---|
| Calculated formula | C18 H11 I N2 |
| SMILES | Ic1ccc(c2nc3c4ncccc4ccc3cc2)cc1 |
| Title of publication | Columnar supramolecular architecture of crystals of 2-(4-Iodophenyl)-1,10-phenanthroline derived from values of intermolecular interaction energy |
| Authors of publication | Shishkin, Oleg V.; Dyakonenko, Viktorya V.; Maleev, Andrey V.; Schollmeyer, Dieter; Vysotsky, Myroslav O. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 800 |
| a | 8.9604 ± 0.0003 Å |
| b | 17.5585 ± 0.0006 Å |
| c | 9.195 ± 0.0003 Å |
| α | 90° |
| β | 95.2519 ± 0.0017° |
| γ | 90° |
| Cell volume | 1440.59 ± 0.08 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205208.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205208.cif |
| 180383 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/52. |
7205208.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205208.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205208.cif |
| 14575 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205208 via cif-deposit CGI script. |
7205208.cif |
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Users of the data should acknowledge the original authors of the
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