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Information card for entry 4512980
Preview
| Coordinates | 4512980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 Br2 Cl Hg N3 O |
|---|---|
| Calculated formula | C11 H8 Br2 Cl Hg N3 O |
| SMILES | c1c[n](cc(C(=O)Nc2ccc(cc2)Cl)n1)[Hg](Br)Br |
| Title of publication | Halogen Bonding Synthon Modularity in Coordination Compounds |
| Authors of publication | Khavasi, Hamid Reza; Norouzi, Fataneh; Azhdari Tehrani, Alireza |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 2579 |
| a | 6.8666 ± 0.0008 Å |
| b | 11.9826 ± 0.0011 Å |
| c | 35.436 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2915.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0871 |
| Weighted residual factors for significantly intense reflections | 0.1782 |
| Weighted residual factors for all reflections included in the refinement | 0.1921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4512980.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4512980.cif |
| 138055 | 2015-06-05 | cif/ Updating files of 4512980, 4512981 Original log message: Adding full bibliography for 4512980--4512981.cif. |
4512980.cif |
| 136701 | 2015-05-18 | cif/ Adding structures of 4512980, 4512981 via cif-deposit CGI script. |
4512980.cif |
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Users of the data should acknowledge the original authors of the
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