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Information card for entry 1504789
Preview
| Coordinates | 1504789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C85 H105 N5 O6 Zn2 |
|---|---|
| Calculated formula | C85 H105 N5 O6 Zn2 |
| SMILES | [Zn]123([OH2])Oc4c(C=[N]3c3c([N]1=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc3)cc(cc4C(C)(C)C)C(C)(C)C.[N]12[Zn]3(Oc4c(C=2)cc(cc4C(C)(C)C)C(C)(C)C)([OH2])Oc2c(cc(cc2C=[N]3c2ccccc12)C(C)(C)C)C(C)(C)C.n1c2ccccc2cc2ccccc12 |
| Title of publication | Colorimetric discrimination between important alkaloid nuclei mediated by a bis-salphen chromophore. |
| Authors of publication | Wezenberg, Sander J.; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Kleij, Arjan W. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 15 |
| Pages of publication | 3311 - 3314 |
| a | 11.607 ± 0.007 Å |
| b | 25.129 ± 0.014 Å |
| c | 26.947 ± 0.013 Å |
| α | 90° |
| β | 101.34 ± 0.03° |
| γ | 90° |
| Cell volume | 7706 ± 7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504789.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504789.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504789.cif |
| 42365 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504788, 1504789, 1504790 via cif-deposit CGI script. |
1504789.cif |
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