Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071646
Preview
| Coordinates | 4071646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H16 O2 |
|---|---|
| Calculated formula | C22 H16 O2 |
| SMILES | c1cccc2c3ccccc3C(c12)=CC(=O)c1ccc(OC)cc1 |
| Title of publication | Syntheses, Structures, and Dimerizations of Ferrocenyl- and Fluorenylideneallenes: Push−Pull Multiple Bonds? |
| Authors of publication | Banide, Emilie V.; Ortin, Yannick; Chamiot, Bénédicte; Cassidy, Andrew; Niehaus, Jan; Moore, Angela; Seward, Corey M.; Müller-Bunz, Helge; McGlinchey, Michael J. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 16 |
| Pages of publication | 4173 |
| a | 22.353 ± 0.003 Å |
| b | 4.2632 ± 0.0006 Å |
| c | 16.519 ± 0.002 Å |
| α | 90° |
| β | 94.393 ± 0.002° |
| γ | 90° |
| Cell volume | 1569.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4071646.cif |
| 178605 | 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 4/07/16. |
4071646.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071646.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071646.cif |
| 43959 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071642, 4071643, 4071644, 4071645, 4071646, 4071647, 4071648, 4071649, 4071650, 4071651 via cif-deposit CGI script. |
4071646.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.