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Information card for entry 7026498
Preview
| Coordinates | 7026498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C27H22BCuN9O6P |
|---|---|
| Formula | C27 H22 B Cu N9 O6 P |
| Calculated formula | C27 H22 B Cu N9 O6 P |
| SMILES | [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3N(=O)=O)[BH](n3[n]1c(N(=O)=O)cc3)n1[n]2c(N(=O)=O)cc1 |
| Title of publication | Scorpionates bearing nitro substituents: mono-, bis- and tris-(3-nitro-pyrazol-1-yl)borate ligands and their copper(I) complexes. |
| Authors of publication | Pellei, Maura; Papini, Grazia; Lobbia, Giancarlo Gioia; Ricci, Simone; Yousufuddin, Muhammed; Dias, H. V. Rasika; Santini, Carlo |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 38 |
| Pages of publication | 8937 - 8944 |
| a | 9.9853 ± 0.0012 Å |
| b | 18.027 ± 0.002 Å |
| c | 16.514 ± 0.002 Å |
| α | 90° |
| β | 106.078 ± 0.002° |
| γ | 90° |
| Cell volume | 2856.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7026498.cif |
| 179970 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/64. |
7026498.cif |
| 93516 | 2014-01-13 | cif/ Adding structures of 7026495, 7026496, 7026497, 7026498 via cif-deposit CGI script. |
7026498.cif |
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