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Information card for entry 7713235
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Coordinates | 7713235.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,1?-(1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(propan-2-ol)cobalt(II) tetrachloridocobaltate |
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Formula | C14 H32 Cl4 Co2 N4 O2 |
Calculated formula | C14 H32 Cl4 Co2 N4 O2 |
SMILES | [Co]12345[OH][C@H](C[N]62CC[NH]3CC[N]4(CC[NH]5CC6)C[C@@H]([OH]1)C)C.[Co](Cl)(Cl)([Cl-])[Cl-] |
Title of publication | Co(II) complexes of tetraazamacrocycles appended with amide or hydroxypropyl groups as paraCEST agents |
Authors of publication | Raymond, Jaclyn; Abozeid, Samira M.; Sokolow, Gregory Evan; Bond, Christopher J.; Yap, Constance E.; Nazarenko, Alexander Y.; Morrow, Janet |
Journal of publication | Dalton Transactions |
Year of publication | 2023 |
a | 10.8 ± 0.0009 Å |
b | 13.739 ± 0.0014 Å |
c | 15.4056 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2285.9 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 6 |
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 | 0.0572 |
Residual factor for significantly intense reflections | 0.0311 |
Weighted residual factors for significantly intense reflections | 0.0516 |
Weighted residual factors for all reflections included in the refinement | 0.0569 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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