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Information card for entry 4349495
Preview
| Coordinates | 4349495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H48 Br2 Mg2 N10 |
|---|---|
| Calculated formula | C52 H48 Br2 Mg2 N10 |
| SMILES | Br[Mg]123N4c5c([NH]6[Mg]7([n]8c9C%10N7c7ccccc7[NH]1[C@@]1(CCCc7c1[n]3ccc7)C=%10CCc9ccc8)(Br)[n]1c3[C@@]6(C6=C4c4c(ccc[n]24)CC6)CCCc3ccc1)cccc5.N#CC.C(#N)C.Br[Mg]123N4c5c([NH]6[Mg]7([n]8c9C%10N7c7ccccc7[NH]1[C@]1(CCCc7c1[n]3ccc7)C=%10CCc9ccc8)(Br)[n]1c3[C@]6(C6=C4c4c(ccc[n]24)CC6)CCCc3ccc1)cccc5.N#CC.C(#N)C |
| Title of publication | Magnesium and aluminum complexes bearing bis(5,6,7-trihydro quinolyl)-fused benzodiazepines for ε-caprolactone polymerization |
| Authors of publication | Rajendran, Natesan Mannangatti; Xi, Yanxia; Zhang, Wenjuan; Braunstein, Pierre; Liang, Tongling; Sun, Wen-Hua |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 1317 |
| a | 17.232 ± 0.003 Å |
| b | 16.286 ± 0.003 Å |
| c | 16.384 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4598 ± 1.4 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4349495.cif |
| 234820 | 2019-11-23 | cif/ Adding structures of 4349493, 4349494, 4349495, 4349496, 4349497 via cif-deposit CGI script. |
4349495.cif |
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