Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508077
Preview
| Coordinates | 1508077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H92 Cu8 N20 O10 |
|---|---|
| Calculated formula | C70 H92 Cu8 N20 O10 |
| SMILES | [Cu]12([O]34[Cu]5([O]6[Cu]7([O]8[Cu]9([O]%10%11[Cu]%12([O]([Cu]%13([O]([Cu]3([n]3n%13c(C)cc3C)n3[n]2c(C)cc3C)C(C4)C6)[n]2n%12c(C)cc2C)C(C%11)C8)[n]2n([Cu]%10(OC(=O)c3ccccc3)([n]3n9c(C)cc3C)[n]3[nH]c(cc3C)C)c(C)cc2C)[n]2n7c(C)cc2C)[n]2n5c(C)cc2C)[n]2n1c(C)cc2C)(OC(=O)c1ccccc1)[n]1[nH]c(C)cc1C |
| Title of publication | Three new multinuclear motifs in Cu(II)-pyrazolate chemistry |
| Authors of publication | Mathivathanan, Logesh; Rivera-Carrillo, Marlyn; Raptis, Raphael G |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 391 |
| Pages of publication | 201 - 205 |
| a | 14.402 ± 0.002 Å |
| b | 18.496 ± 0.002 Å |
| c | 18.766 ± 0.003 Å |
| α | 106.245 ± 0.003° |
| β | 106.116 ± 0.003° |
| γ | 105.183 ± 0.003° |
| Cell volume | 4286.9 ± 1 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 | 0.2166 |
| Residual factor for significantly intense reflections | 0.1194 |
| Weighted residual factors for significantly intense reflections | 0.2687 |
| Weighted residual factors for all reflections included in the refinement | 0.3146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508077.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508077.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508077.cif |
| 62623 | 2012-07-09 | cif/ Adding structures of 1508077 via cif-deposit CGI script. |
1508077.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.