Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071481
Preview
| Coordinates | 4071481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H70 N4 Na2 Zn2 |
|---|---|
| Calculated formula | C52 H70 N4 Na2 Zn2 |
| SMILES | [Zn]12(C(C)(C)C)[C]3(#Cc4ccccc4)[Na]45([N](C)(C)CC[N]4(C)C)[C]1(#Cc1ccccc1)[Zn]1(C(C)(C)C)[C]5(#Cc4ccccc4)[Na]43([N](C)(C)CC[N]4(C)C)[C]21#Cc1ccccc1 |
| Title of publication | Synthesis, Structural Authentication, and Structurally Defined Metalation Reactions of Lithium and Sodium DA-Zincate Bases (DA = diisopropylamide) with Phenylacetylene† |
| Authors of publication | Clegg, William; García-Álvarez, Joaquín; García-Álvarez, Pablo; Graham, David V.; Harrington, Ross W.; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; Russo, Luca |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 11 |
| Pages of publication | 2654 |
| a | 22.42 ± 0.003 Å |
| b | 22.883 ± 0.003 Å |
| c | 41.069 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 21070 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 73 |
| Hermann-Mauguin space group symbol | I b c a |
| Hall space group symbol | -I 2b 2c |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178603 (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 4/07/14. |
4071481.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071481.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071481.cif |
| 43859 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071478, 4071479, 4071480, 4071481, 4071482, 4071483 via cif-deposit CGI script. |
4071481.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.