Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4319676
Preview
| Coordinates | 4319676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H40 Fe N12 O7 |
|---|---|
| Calculated formula | C37 H40 Fe N12 O7 |
| SMILES | [Fe]12345[N](CCN(CC[N]2=Cc2[n]3c([nH]c2)c2ccccc2)CC[N]4=Cc2[n]5c([nH]c2)c2ccccc2)=Cc2[n]1c([nH]c2)c1ccccc1.O=N(=O)[O-].O=N(=O)[O-].OC |
| Title of publication | Correlation among Crystal Shape, Absolute Configuration, and Circular Dichroism Spectrum of Enantiomorphs of Tris[2-(((2-phenylimidazol-4-yl)methylidene)amino)ethyl]- aminemetal(II) Nitrate-Methanol (1/1) |
| Authors of publication | Shigeyuki Nagasato; Ikuko Katsuki; Yuri Motoda; Yukinari Sunatsuki; Naohide Matsumoto; Masaaki Kojima |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 2534 - 2540 |
| a | 14.221 ± 0.002 Å |
| b | 22.553 ± 0.002 Å |
| c | 12.064 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3869.2 ± 0.9 Å3 |
| Cell temperature | 293.2 K |
| Ambient diffraction temperature | 293.2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections | 5.5 |
| Goodness-of-fit parameter for all reflections included in the refinement | 5.5 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4319676.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
4319676.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4319676.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4319676.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319676.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319676.cif |
| 16477 | 2011-03-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4319676 via cif-deposit CGI script. |
4319676.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.