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Information card for entry 7208678
Preview
| Coordinates | 7208678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-(3-chlorophenyl)-imidazoline |
|---|---|
| Chemical name | 2-(3-chlorophenyl)-imidazoline |
| Formula | C9 H9 Cl N2 |
| Calculated formula | C9 H9 Cl N2 |
| SMILES | Clc1cc(ccc1)C1=NCCN1 |
| Title of publication | Negative linear compression and expanding NH⋯N bonds in an imidazoline compound |
| Authors of publication | Anioła, Michalina; Katrusiak, Andrzej; Kia, Reza |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 20 |
| Pages of publication | 6424 |
| a | 19.8523 ± 0.0003 Å |
| b | 39.3437 ± 0.0007 Å |
| c | 4.4697 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3491.12 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.1714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7208678.cif |
| 180417 | 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 7/20/86. |
7208678.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208678.cif |
| 71450 | 2013-01-20 | cif/ Adding structures of 7208677, 7208678, 7208679 via cif-deposit CGI script. |
7208678.cif |
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Users of the data should acknowledge the original authors of the
structural data.