Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2103737
Preview
Coordinates | 2103737.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | [2.2]paracyclophane-4,15-disulfonimide |
---|---|
Formula | C20 H21 N3 O4 S2 |
Calculated formula | C20 H21 N3 O4 S2 |
SMILES | O=S1(=O)NS(=O)(=O)c2cc3CCc4cc1c(cc4)CCc2cc3.CC#N.CC#N |
Title of publication | Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides |
Authors of publication | De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2001 |
Journal volume | 57 |
Journal issue | 6 |
Pages of publication | 780 - 790 |
a | 8.725 ± 0.007 Å |
b | 10.259 ± 0.007 Å |
c | 10.95 ± 0.006 Å |
α | 90° |
β | 92.87 ± 0.04° |
γ | 90° |
Cell volume | 978.9 ± 1.2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.056 |
Residual factor for significantly intense reflections | 0.056 |
Weighted residual factors for all reflections | 0.064 |
Weighted residual factors for all reflections included in the refinement | 0.064 |
Goodness-of-fit parameter for all reflections | 0.764 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.764 |
Diffraction radiation wavelength | 0.71069 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/2103737.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.