Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071982
Preview
| Coordinates | 4071982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H50 Ba |
|---|---|
| Calculated formula | C70 H50 Ba |
| SMILES | [c]1(c2ccccc2)([c]2([c]3([c]4([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[Ba]23451678[c]2(c3ccccc3)[c]1([c]6([c]7([c]82c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Accessing Decaphenylmetallocenes of Ytterbium, Calcium, and Barium by Desolvation of Solvent-Separated Ion Pairs: Overcoming Adverse Solubility Properties# |
| Authors of publication | Deacon, Glen B.; Forsyth, Craig M.; Jaroschik, Florian; Junk, Peter C.; Kay, Danielle L.; Maschmeyer, Thomas; Masters, Anthony F.; Wang, Jun; Field, Leslie D. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 18 |
| Pages of publication | 4772 |
| a | 13.0103 ± 0.0004 Å |
| b | 13.7274 ± 0.0004 Å |
| c | 17.9609 ± 0.0004 Å |
| α | 90° |
| β | 128.559 ± 0.002° |
| γ | 90° |
| Cell volume | 2508.37 ± 0.14 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178608 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/19. |
4071982.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071982.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071982.cif |
| 44159 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071982 via cif-deposit CGI script. |
4071982.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.