Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7050385
Preview
| Coordinates | 7050385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [8-(3'-(3,5-dibenzyloxy-benzyloxy)-2'-hydroxyphenyl)- (5,6)-benzo-4,7-diazaocta-2,7-dien-1-onato(2-)]nickel(II) |
|---|---|
| Formula | C44 H36 N2 Ni O5 |
| Calculated formula | C44 H36 N2 Ni O5 |
| SMILES | [Ni]123[N](c4c([N]3=Cc3c(O1)c(OCc1cc(OCc5ccccc5)cc(OCc5ccccc5)c1)ccc3)cccc4)=C(C=C(O2)c1ccccc1)C |
| Title of publication | New unsymmetrical Schiff base Ni(II) complexes as scaffolds for dendritic and amino acid superstructures |
| Authors of publication | Dariusz Pawlica; Marek Marszałek; Grzegorz Mynarczuk; Lesław Sieroń; Julita Eilmes |
| Journal of publication | New J. Chem. |
| Year of publication | 2004 |
| Journal volume | 28 |
| Journal issue | 12 |
| Pages of publication | 1615 - 1621 |
| a | 7.2878 ± 0.0005 Å |
| b | 14.4364 ± 0.0008 Å |
| c | 17.4246 ± 0.001 Å |
| α | 72.557 ± 0.005° |
| β | 85.278 ± 0.005° |
| γ | 82.046 ± 0.005° |
| Cell volume | 1730.49 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.675 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180057 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/03. |
7050385.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7050385.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050385.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050385.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050385.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050385.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050385.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050385.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050385.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.