Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028571
Preview
Coordinates | 4028571.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H63 Br3 N8 O7 |
---|---|
Calculated formula | C47 H63 Br3 N8 O7 |
SMILES | O=C1NCc2c(c3CNC(=O)COc4ccc(cc4)C[NH2+]CCN(CC[NH2+]Cc4ccc(OC1)cc4)CC[NH2+]Cc1ccc(OCC(=O)NCc(c2C)c3C)cc1)C.N#CC.[Br-].[Br-].[Br-].O |
Title of publication | Synthesis of a Preorganized Hybrid Macrobicycle with Distinct Amide and Amine Clefts: Tetrahedral versus Spherical Anions Binding Studies |
Authors of publication | Subrata Saha; Bidyut Akhuli; Sourav Chakraborty; Pradyut Ghosh |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 8759 - 8765 |
a | 14.3205 ± 0.0007 Å |
b | 11.8681 ± 0.0006 Å |
c | 32.3426 ± 0.0015 Å |
α | 90° |
β | 113.74 ± 0.002° |
γ | 90° |
Cell volume | 5031.7 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1224 |
Residual factor for significantly intense reflections | 0.0795 |
Weighted residual factors for significantly intense reflections | 0.1945 |
Weighted residual factors for all reflections included in the refinement | 0.2172 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
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/4028571.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.