Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017026
Preview
Coordinates | 2017026.cif |
---|---|
Structure factors | 2017026.hkl |
Original IUCr paper | HTML |
Chemical name | <i>N</i>^3^,<i>N</i>^6^,2,5,7-Pentaphenyl-2,5,7-triazabicyclo[2,2,1]heptane- 3,6-diamine xylene solvate |
---|---|
Formula | C42 H41 N5 |
Calculated formula | C42 H41 N5 |
SMILES | [C@@H]12N([C@@H]([C@@H](N([C@@H]1Nc1ccccc1)c1ccccc1)N2c1ccccc1)Nc1ccccc1)c1ccccc1.c1(ccc(cc1)C)C.[C@H]12N([C@H]([C@H](N([C@H]1Nc1ccccc1)c1ccccc1)N2c1ccccc1)Nc1ccccc1)c1ccccc1.c1(ccc(cc1)C)C |
Title of publication | Anomeric effect for a 2,5,7-triazabicyclo[2.2.1]heptane derivative |
Authors of publication | Taheri, Amir; Moosavi, Sayed Mojtaba |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o115 - o117 |
a | 12.979 ± 0.0008 Å |
b | 18.0643 ± 0.0011 Å |
c | 14.1838 ± 0.0008 Å |
α | 90° |
β | 90.682 ± 0.002° |
γ | 90° |
Cell volume | 3325.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0871 |
Residual factor for significantly intense reflections | 0.0473 |
Weighted residual factors for significantly intense reflections | 0.1075 |
Weighted residual factors for all reflections included in the refinement | 0.125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017026.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.