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Information card for entry 1502129
Preview
| Coordinates | 1502129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H69 Cl4 N11 O5 Zn2 |
|---|---|
| Calculated formula | C46 H34 Cl4 N6 Zn2 |
| SMILES | [Zn]12(Cl)(Cl)[n]3ccccc3c3[n]1c(cc(c3)[C@H]1[C@H](c3ccccc3)[C@@H]([C@H]1c1cc3[n]4[Zn](Cl)(Cl)([n]5ccccc35)[n]3c(cccc3)c4c1)c1ccccc1)c1[n]2cccc1 |
| Title of publication | Resorcinol-templated synthesis of a cofacial terpyridine in crystalline π-stacked columns. |
| Authors of publication | Dutta, Saikat; Bučar, Dejan-Krešimir; MacGillivray, Leonard R. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 2260 - 2262 |
| a | 13.4654 ± 0.0014 Å |
| b | 14.177 ± 0.0015 Å |
| c | 18.8934 ± 0.0019 Å |
| α | 72.059 ± 0.005° |
| β | 73.5 ± 0.005° |
| γ | 64.793 ± 0.005° |
| Cell volume | 3055.3 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1129 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1905 |
| Weighted residual factors for all reflections included in the refinement | 0.2067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502129.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502129.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502129.cif |
| 35447 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502129 via cif-deposit CGI script. |
1502129.cif |
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