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Information card for entry 4105901
Preview
Coordinates | 4105901.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H42 Gd N7 O14 |
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Calculated formula | C17 H29.5 Gd N7 O14 |
SMILES | [Gd]1234567([OH2])OC(=O)C[N]85CC[N]4(CC[N]7(CC[N]6(CC8)CC(=O)O2)CC([OH]3)CN=N#N)CC(=O)O1.O.O.O.O.O.O |
Title of publication | A Modular System for the Synthesis of Multiplexed Magnetic Resonance Probes |
Authors of publication | Daniel J. Mastarone; Victoria S. R. Harrison; Amanda L. Eckermann; Giacomo Parigi; Claudio Luchinat; Thomas J. Meade |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 5329 - 5337 |
a | 11.2618 ± 0.0004 Å |
b | 16.3286 ± 0.0005 Å |
c | 30.5547 ± 0.001 Å |
α | 90° |
β | 100.351 ± 0.002° |
γ | 90° |
Cell volume | 5527.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0673 |
Residual factor for significantly intense reflections | 0.0616 |
Weighted residual factors for significantly intense reflections | 0.1666 |
Weighted residual factors for all reflections included in the refinement | 0.1684 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.841 |
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/4105901.html
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Users of the data should acknowledge the original authors of the
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