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Information card for entry 7113075
Preview
Coordinates | 7113075.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H40 N5 Nd O9 |
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Calculated formula | C39 H40 N5 Nd O9 |
SMILES | [Nd]123([O]=C(C)C=C(O1)c1ccc(C#N)cc1)([O]=C(C=C(O2)c1ccc(C#N)cc1)C)([O]=C(C)C=C(O3)c1ccc(C#N)cc1)([O]=CN(C)C)[OH2].N(C=O)(C)C |
Title of publication | Monitoring the stepwise assembly of a 3-D framework from a supramolecular lanthanoid synthon by in situ infrared spectroscopy. |
Authors of publication | Andrews, Philip C.; Gee, William J.; Junk, Peter C.; Krautscheid, Harald; MacLellan, Jonathan G. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 32 |
Pages of publication | 5948 - 5950 |
a | 9.8275 ± 0.0006 Å |
b | 10.7284 ± 0.0007 Å |
c | 19.2871 ± 0.0012 Å |
α | 91.021 ± 0.005° |
β | 102.172 ± 0.005° |
γ | 95.652 ± 0.005° |
Cell volume | 1976.6 ± 0.2 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0334 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.0614 |
Weighted residual factors for all reflections included in the refinement | 0.0629 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7113075.html
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Users of the data should acknowledge the original authors of the
structural data.