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Information card for entry 4345776
Preview
Coordinates | 4345776.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H45 Eu N6 O13 |
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Calculated formula | C28 H45 Eu N6 O13 |
SMILES | C1C[N]23[Eu]456789([N](CC2)(CC[N]4(CC(=O)O7)CC[N]16CC(=O)O8)CC(=O)O5)[n]1c(C3)cccc1NC(=[O]9)OCc1ccccc1.O.O.O.O.O |
Title of publication | Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation. |
Authors of publication | Pollet, Rodolphe; Bonnet, Célia S; Retailleau, Pascal; Durand, Philippe; Tóth, Éva |
Journal of publication | Inorganic chemistry |
Year of publication | 2017 |
Journal volume | 56 |
Journal issue | 8 |
Pages of publication | 4317 - 4323 |
a | 12.517 ± 0.003 Å |
b | 9.635 ± 0.003 Å |
c | 15.316 ± 0.004 Å |
α | 90° |
β | 111.68 ± 0.005° |
γ | 90° |
Cell volume | 1716.5 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0617 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0638 |
Weighted residual factors for all reflections included in the refinement | 0.0715 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/4345776.html
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Users of the data should acknowledge the original authors of the
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