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Information card for entry 7203295
Preview
| Coordinates | 7203295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (E,E)-1,2-bis-4-chlorobenzaldazine |
|---|---|
| Chemical name | (E,E)-1,2-bis-4-chlorobenzaldazine |
| Formula | C14 H10 Cl2 N2 |
| Calculated formula | C14 H10 Cl2 N2 |
| SMILES | c1(ccc(/C=N/N=C/c2ccc(cc2)Cl)cc1)Cl |
| Title of publication | Multifurcated halogen bonding involving Ph?Cl?H?CPh?N?R? interactions and its relation to idioteloamphiphile layer architecture |
| Authors of publication | Glaser, Rainer; Murphy, Richard F.; Sui, Yongqiang; Barnes, Charles L.; Kim, Sung Hoon |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 372 |
| a | 3.8917 ± 0.0005 Å |
| b | 6.9999 ± 0.0008 Å |
| c | 22.977 ± 0.003 Å |
| α | 90° |
| β | 90.798 ± 0.002° |
| γ | 90° |
| Cell volume | 625.87 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
7203295.cif |
| 180363 | 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 7/20/32. |
7203295.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203295.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203295.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203295.cif |
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Users of the data should acknowledge the original authors of the
structural data.