Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510493
Preview
| Coordinates | 4510493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H54 Cl4 Cu2 N14 O8 |
|---|---|
| Calculated formula | C40 H54 Cl4 Cu2 N14 O8 |
| SMILES | [n]12[Cu]3([O]=C(c4cccc(c4)C(=O)Nc4[n]([nH]c(c4)C)[Cu]4([n]5c(cc(C)[nH]5)NC(c5cccc(c5)C(=O)Nc5[n]3[nH]c(c5)C)=[O]4)(Cl)Cl)Nc1cc(C)[nH]2)(Cl)Cl.CO.O=CN(C)C.CN(C)C=O.CO |
| Title of publication | Pyrazole-Based Metallogels Showing an Unprecedented Colorimetric Ammonia Gas Sensing through Gel-to-Gel Transformation with a Rare Event of Time-Dependent Morphology Transformation |
| Authors of publication | Bhattacharya, Sudeshna; Sengupta, Satirtha; Bala, Sukhen; Goswami, Arijit; Ganguly, Sumi; Mondal, Raju |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2366 |
| a | 7.845 ± 0.0009 Å |
| b | 12.8786 ± 0.0015 Å |
| c | 13.0629 ± 0.0016 Å |
| α | 64.44 ± 0.003° |
| β | 88.745 ± 0.004° |
| γ | 81.227 ± 0.004° |
| Cell volume | 1175.3 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179651 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510493.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 {}' |
4510493.cif |
| 115641 | 2014-06-05 | cif/ Updating files of 4510493 Original log message: Adding full bibliography for 4510493.cif. |
4510493.cif |
| 111593 | 2014-04-25 | cif/ Adding structures of 4510493 via cif-deposit CGI script. |
4510493.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.