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Information card for entry 4082478
Preview
| Coordinates | 4082478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H36 B N3 |
|---|---|
| Calculated formula | C41 H36 B N3 |
| SMILES | B(c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)c1c(cccc1)C#Cc1cc(nc(c1)c1ncccc1)c1ncccc1 |
| Title of publication | Terpyridine–Triarylborane Conjugates for the Dual Complexation of Zinc(II) Cation and Fluoride Anion |
| Authors of publication | Lee, Young Hoon; Nghia, Nguyen Van; Go, Min Jeong; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 3 |
| Pages of publication | 753 |
| a | 7.1041 ± 0.0002 Å |
| b | 13.5525 ± 0.0003 Å |
| c | 17.0666 ± 0.0004 Å |
| α | 81.698 ± 0.001° |
| β | 85.466 ± 0.001° |
| γ | 83.345 ± 0.001° |
| Cell volume | 1611.72 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1926 |
| Weighted residual factors for all reflections included in the refinement | 0.2106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082478.cif |
| 178713 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24. |
4082478.cif |
| 104417 | 2014-03-11 | cif/ Adding structures of 4082478, 4082479, 4082480, 4082481 via cif-deposit CGI script. |
4082478.cif |
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Users of the data should acknowledge the original authors of the
structural data.