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Information card for entry 7018806
Preview
| Coordinates | 7018806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H60 B Cl2 Cu F4 N2 P2 |
|---|---|
| Calculated formula | C67 H60 B Cl2 Cu F4 N2 P2 |
| SMILES | [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](=C2C(=[N]1c1ccc(cc1)C(C)C)c1c3c2cccc3ccc1)c1ccc(cc1)C(C)C.ClCCl.[B](F)(F)(F)[F-] |
| Title of publication | Synthesis and structural characterisation of (aryl-BIAN)copper(i) complexes and their application as catalysts for the cycloaddition of azides and alkynes. |
| Authors of publication | Li, Lidong; Lopes, Patrícia S; Rosa, Vitor; Figueira, Cláudia A; Lemos, M Amélia N D A; Duarte, M. Teresa; Avilés, Teresa; Gomes, Pedro T. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 17 |
| Pages of publication | 5144 - 5154 |
| a | 17.5292 ± 0.0007 Å |
| b | 24.6971 ± 0.001 Å |
| c | 26.766 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11587.5 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0795 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018806.cif |
| 179892 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/88. |
7018806.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018806.cif |
| 55963 | 2012-05-08 | cif/ Adding structures of 7018803, 7018804, 7018805, 7018806 via cif-deposit CGI script. |
7018806.cif |
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