Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4349240
Preview
Coordinates | 4349240.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H49 Cl5 Co2 N12 O2 |
---|---|
Calculated formula | C32 H49 Cl5 Co2 N12 O2 |
SMILES | [Co]12345[N]6(Cc7[n]4c(N)ccc7)CC[N]1(Cc1[nH+]c(N)ccc1)CC[N]2(Cc1[n]5c(N)ccc1)CC[N]3(Cc1nc(N)ccc1)CC6.[Co](Cl)(Cl)([Cl-])[Cl-].[Cl-].O.O |
Title of publication | Gear Up for a pH Shift: A Responsive Iron(II) 2-Amino-6-picolyl-Appended Macrocyclic paraCEST Agent That Protonates at a Pendent Group. |
Authors of publication | Tsitovich, Pavel B.; Cox, Jordan M.; Spernyak, Joseph A.; Morrow, Janet R. |
Journal of publication | Inorganic chemistry |
Year of publication | 2016 |
Journal volume | 55 |
Journal issue | 22 |
Pages of publication | 12001 - 12010 |
a | 11.7544 ± 0.0005 Å |
b | 14.9885 ± 0.0006 Å |
c | 23.5529 ± 0.0008 Å |
α | 90° |
β | 93.7293 ± 0.0012° |
γ | 90° |
Cell volume | 4140.8 ± 0.3 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0694 |
Residual factor for significantly intense reflections | 0.0524 |
Weighted residual factors for significantly intense reflections | 0.1368 |
Weighted residual factors for all reflections included in the refinement | 0.144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4349240.html
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.