Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4303751
Preview
| Coordinates | 4303751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C164 H72 B4 Cu4 F80 N20 |
|---|---|
| Calculated formula | C164 H72 B4 Cu4 F80 N20 |
| SMILES | [Cu]1234n5c[n]([Cu]678n9c[n]([Cu]%10%11%12n%13c[n]([Cu]%14%15%16n%17c[n]4cc%17CC[N]%14(Cc4[n]%15cccc4)Cc4[n]%16cccc4)cc%13CC[N]%10(Cc4[n]%11cccc4)Cc4[n]%12cccc4)cc9CC[N]6(Cc4[n]7cccc4)Cc4[n]8cccc4)cc5CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F |
| Title of publication | Copper(I)/O2 Chemistry with Imidazole Containing Tripodal Tetradentate Ligands Leading to μ-1,2-Peroxo-Dicopper(II) Species |
| Authors of publication | Yunho Lee; Ga Young Park; Heather R. Lucas; Peter L. Vajda; Kaliappan Kamaraj; Michael A. Vance; Ashley E. Milligan; Julia S. Woertink; Maxime A. Siegler; Amy A. Narducci Sarjeant; Lev N. Zakharov; Arnold L. Rheingold; Edward I. Solomon; Kenneth D. Karlin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 11297 - 11309 |
| a | 19.4799 ± 0.0008 Å |
| b | 29.7741 ± 0.0013 Å |
| c | 31.1647 ± 0.0011 Å |
| α | 80.616 ± 0.003° |
| β | 83.12 ± 0.003° |
| γ | 83.68 ± 0.004° |
| Cell volume | 17629.3 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.879 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4303751.cif |
| 179075 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/37. |
4303751.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4303751.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4303751.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4303751.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.