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Information card for entry 1546208
Preview
Coordinates | 1546208.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H70 I2 N36 O16 |
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Calculated formula | C66 H70 I2 N36 O16 |
SMILES | [I-].[I-].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N(C3N(C(=O)N(C5)C13)C4)C2.n1(C)c[n+](cc1)CC12C3C4C2C2C1C3C42C[n+]1cn(C)cc1 |
Title of publication | Cubane Arrives on the Cucurbituril Scene. |
Authors of publication | Jelínková, Kristýna; Surmová, Heda; Matelová, Alena; Rouchal, Michal; Prucková, Zdeňka; Dastychová, Lenka; Nečas, Marek; Vícha, Robert |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 10 |
Pages of publication | 2698 - 2701 |
a | 28.8798 ± 0.0002 Å |
b | 28.8798 ± 0.0002 Å |
c | 25.2097 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 18209 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0474 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for significantly intense reflections | 0.0876 |
Weighted residual factors for all reflections included in the refinement | 0.0935 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/1546208.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.