Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106956
Preview
| Coordinates | 4106956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H37 B18 Co N O P |
|---|---|
| Calculated formula | C14 H37 B18 Co N O P |
| SMILES | [Co]123456789%10[P](=O)([C]%11%12%131[CH]1%143[BH]3%15%13[BH]%13%16%12[BH]%126%11[BH]6%11%10[BH]%1071[BH]1%14%15[BH]73%16[BH]%13%126[BH]%11%1017)([C]1362[CH]274[BH]4%106[BH]6%113[BH]351[BH]159[BH]982[BH]27%10[BH]74%11[BH]631[BH]5927)c1ccccc1.[N+](C)(C)(C)C |
| Title of publication | Relaxed but Highly Compact Diansa Metallacyclophanes |
| Authors of publication | Pau Farràs; Francesc Teixidor; Isabel Rojo; Raikko Kivekäs; Reijo Sillanpää; Patricia González-Cardoso; Clara Viñas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 16537 - 16552 |
| a | 21.886 ± 0.005 Å |
| b | 13.965 ± 0.005 Å |
| c | 18.903 ± 0.003 Å |
| α | 90° |
| β | 103.017 ± 0.018° |
| γ | 90° |
| Cell volume | 5629 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1228 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178815 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69. |
4106956.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106956.cif |
| 54486 | 2012-04-27 | cif/ Adding structures of 4106956 via cif-deposit CGI script. |
4106956.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.