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Information card for entry 4126199
Preview
Coordinates | 4126199.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Keinan-92 (Ofer) |
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Formula | C48 H86 Cl2 N32 O24 |
Calculated formula | C48 H86 Cl2 N32 O24 |
SMILES | N12CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8C9C7N7C(=O)N9CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(C7)C6C5%15)C4C3%14)C2C%13N(C1=O)CN1C(=O)N(C%11C%121)CN1C(=O)N(C9C%101)C8.C(CNCCCCCCCCNCCN=N#N)N=N#N.[Cl-].O.O.O.O.O.O.[Cl-].O.O.O.O.O.O |
Title of publication | Attractive Interactions between Heteroallenes and the Cucurbituril Portal. |
Authors of publication | Reany, Ofer; Li, Amanda; Yefet, Maayan; Gilson, Michael K.; Keinan, Ehud |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 24 |
Pages of publication | 8138 - 8145 |
a | 12.707 ± 0.0003 Å |
b | 13.39 ± 0.0003 Å |
c | 20.362 ± 0.0004 Å |
α | 90° |
β | 103.126 ± 0.0014° |
γ | 90° |
Cell volume | 3374.01 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0879 |
Residual factor for significantly intense reflections | 0.063 |
Weighted residual factors for significantly intense reflections | 0.1945 |
Weighted residual factors for all reflections included in the refinement | 0.2092 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
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/4126199.html
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Users of the data should acknowledge the original authors of the
structural data.