Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2221089
Preview
Coordinates | 2221089.cif |
---|---|
Structure factors | 2221089.hkl |
Original IUCr paper | HTML |
Common name | 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene cavitand‒acetone‒chloroform (1/1.31/0.69) |
---|---|
Chemical name | 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethyl-2,20:3,19-dimetheno- 1<i>H</i>,21<i>H</i>,23<i>H</i>,25<i>H</i>- di-1,3-dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocin |
Formula | C68.62 H60.55 Br4 Cl2.07 O9.31 |
Calculated formula | C67 H58 Br4 O9 |
SMILES | Brc1c2OCOc3c4C(c2cc2c1OCOc1c(C2CCc2ccccc2)cc2c(c1Br)OCOc1c(C2CCc2ccccc2)cc2C(c(c4)c(c3Br)OCOc2c1Br)CCc1ccccc1)CCc1ccccc1.CC(=O)C |
Title of publication | 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene cavitand‒acetone‒chloroform (1/1.31/0.69)at 173K |
Authors of publication | McKay, Michael G.; Friedrich, Holger B.; Howie, R. Alan; Maguire, Glenn E. M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o631 - o632 |
a | 24.7118 ± 0.0018 Å |
b | 20.4364 ± 0.0013 Å |
c | 11.9345 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6027.2 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0726 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1318 |
Weighted residual factors for all reflections included in the refinement | 0.1377 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221089.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.