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Information card for entry 7018804
Preview
| Coordinates | 7018804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60.5 H57 B Cl Cu F4 N4 |
|---|---|
| Calculated formula | C60 H56 B Cu F4 N4 |
| SMILES | [B](F)(F)(F)[F-].C12C(c3c4c1cccc4ccc3)=[N]([Cu]1([N]=2c2ccccc2C(C)C)[N](=C2C(c3cccc4cccc2c34)=[N]1c1ccccc1C(C)C)c1ccccc1C(C)C)c1ccccc1C(C)C |
| 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 | 17.598 ± 0.0013 Å |
| b | 21.498 ± 0.002 Å |
| c | 27.979 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10585.1 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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 |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7018804.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018804.cif |
| 55963 | 2012-05-08 | cif/ Adding structures of 7018803, 7018804, 7018805, 7018806 via cif-deposit CGI script. |
7018804.cif |
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Users of the data should acknowledge the original authors of the
structural data.