Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514971
Preview
| Coordinates | 1514971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H84 Ag3 B3 F12 N18 O6 |
|---|---|
| Calculated formula | C90 H84 Ag3 B3 F12 N18 O6 |
| SMILES | [Ag]1=C2N3C(=NN2c2cc(N4N=C5N(C4=[Ag]=C4N6C(=NN4c4cc(N7N=C8N(C7=[Ag]=C7N9C(=NN7c7cc(N%10N=C%11N(C=1%10)[C@@H](COC%11)Cc1ccccc1)ccc7)COC[C@H]9Cc1ccccc1)[C@@H](COC8)Cc1ccccc1)ccc4)COC[C@H]6Cc1ccccc1)[C@@H](COC5)Cc1ccccc1)ccc2)COC[C@H]3Cc1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Ligand-switching and counteranion-induced hierarchical self-assembly of silver-NHC complexes |
| Authors of publication | Wei, Siping; Li, Xiyu; Yang, Zhuang; Lan, Jingbo; Gao, Ge; Xue, Ying; You, Jingsong |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 359 |
| a | 17.3366 ± 0.0004 Å |
| b | 17.3366 ± 0.0004 Å |
| c | 18.9739 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4938.73 ± 0.18 Å3 |
| Cell temperature | 294.15 K |
| Ambient diffraction temperature | 294.15 K |
| Number of distinct elements | 7 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1514971.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. |
1514971.cif |
| 110831 | 2014-04-20 | cif/ Adding structures of 1514969, 1514970, 1514971, 1514972, 1514973, 1514974, 1514975 via cif-deposit CGI script. |
1514971.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.