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Information card for entry 7052356
Preview
| Coordinates | 7052356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H102 Cu4 N48 O36 |
|---|---|
| Calculated formula | C98 H78 Cu4 N48 O36 |
| SMILES | c12nc3nc(n1)N(CCNc1nc(N4c5cccc[n]5[Cu]5([n]6c(cccc6)N2c2[n]5cccc2)([n]2c4cccc2)ON(=O)=O)nc(n1)N1c2cccc[n]2[Cu]2([n]4c(N3c3[n]2cccc3)cccc4)(ON(=O)=O)[n]2c1cccc2)CCN1c2nc3nc(n2)N2c4[n](cccc4)[Cu]4([n]5c2cccc5)(ON(=O)=O)[n]2c(cccc2)N(c2nc(nc(NCC1)n2)N1c2cccc[n]2[Cu]2([n]5c(cccc5)N3c3[n]2cccc3)(ON(=O)=O)[n]2c1cccc2)c1cccc[n]41.O=N(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O=N(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O |
| Title of publication | Crystallographic evidence of theoretically novel anion‒π interactions |
| Authors of publication | Hélène Casellas; Chiara Massera; Francesco Buda; Patrick Gamez; Jan Reedijk |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 11 |
| Pages of publication | 1561 |
| a | 13.17 ± 0.002 Å |
| b | 14.881 ± 0.003 Å |
| c | 16.134 ± 0.003 Å |
| α | 88.648 ± 0.003° |
| β | 76.965 ± 0.003° |
| γ | 69.77 ± 0.003° |
| Cell volume | 2885.4 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1216 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180077 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/23. |
7052356.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052356.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052356.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052356.cif |
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Users of the data should acknowledge the original authors of the
structural data.