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Information card for entry 1546973
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1546973.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C75 H108 O6 |
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Calculated formula | C75 H108 O6 |
SMILES | Oc1c(Cc2c(c(c(c(c2C)Cc2c(O)c(cc(c2)C)C23CC4CC(CC(C2)C4)C3)C)Cc2c(O)c(cc(c2)C)C23CC4CC(CC(C2)C4)C3)C)cc(cc1C12CC3CC(CC(C1)C3)C2)C.O(CC)CC.O(CC)CC.O(CC)CC |
Title of publication | Comparisons of Lanthanide / Actinide +2 Ions in a Tris(aryloxide)arene Coordination Environment |
Authors of publication | Fieser, Megan E.; Palumbo, Chad T.; La Pierre, Henry Storms; Halter, Dominik P.; Voora, Vamsee K.; Ziller, Joseph W.; Furche, Filipp; Meyer, Karsten; Evans, William J. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 13.904 ± 0.003 Å |
b | 15.774 ± 0.003 Å |
c | 16.856 ± 0.003 Å |
α | 99.238 ± 0.003° |
β | 109.444 ± 0.002° |
γ | 106.032 ± 0.003° |
Cell volume | 3217.8 ± 1.1 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1119 |
Residual factor for significantly intense reflections | 0.057 |
Weighted residual factors for significantly intense reflections | 0.1267 |
Weighted residual factors for all reflections included in the refinement | 0.1517 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
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/1546973.html
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Users of the data should acknowledge the original authors of the
structural data.