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Information card for entry 4126321
Preview
Coordinates | 4126321.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Keinan-70 |
---|---|
Formula | C44 H62 Cl2 N32 O16 |
Calculated formula | C44 H62 Cl2 N32 O16 |
SMILES | C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10C%11C9N(C(=O)N%11CN9C(=O)N(C5)C5C9N(C(=O)N5CN6C1=O)C%10)CN1C(=O)N(C7C81)CN1C(=O)N(C3C41)C2.C(CNCCN=N#N)CCNCCN=N#N.[Cl-].O.O.[Cl-].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 | 12.281 ± 0.0006 Å |
b | 20.641 ± 0.001 Å |
c | 21.993 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5575.1 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0435 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.1081 |
Weighted residual factors for all reflections included in the refinement | 0.1112 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
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/4126321.html
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Users of the data should acknowledge the original authors of the
structural data.