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Information card for entry 7018068
Preview
| Coordinates | 7018068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H23 Br N6 O4 Re |
|---|---|
| Calculated formula | C26 H23 Br N6 O4 Re |
| SMILES | c12[n](c3ccccc3cc2)[Re]2([n]3c(ccc4ccccc34)C[N]2(CCN=N#N)C1)(C#[O])(C#[O])C#[O].OC.[Br-] |
| Title of publication | Synthesis, characterisation and bioimaging of a fluorescent rhenium-containing PNA bioconjugate. |
| Authors of publication | Gasser, Gilles; Pinto, Antonio; Neumann, Sebastian; Sosniak, Anna M.; Seitz, Michael; Merz, Klaus; Heumann, Rolf; Metzler-Nolte, Nils |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 8 |
| Pages of publication | 2304 - 2313 |
| a | 9.707 ± 0.005 Å |
| b | 10.899 ± 0.005 Å |
| c | 12.796 ± 0.006 Å |
| α | 74.586 ± 0.009° |
| β | 85.973 ± 0.01° |
| γ | 86.817 ± 0.009° |
| Cell volume | 1300.9 ± 1.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1634 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7018068.cif |
| 179884 | 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 7/01/80. |
7018068.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018068.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7018068.cif |
| 33582 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7018068 via cif-deposit CGI script. |
7018068.cif |
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Users of the data should acknowledge the original authors of the
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