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Information card for entry 2231137
Preview
Coordinates | 2231137.cif |
---|---|
Structure factors | 2231137.hkl |
Original IUCr paper | HTML |
Chemical name | 2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosan-2- ium nitrate |
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Formula | C36 H57 N5 O3 |
Calculated formula | C36 H57 N5 O3 |
SMILES | O=N(=O)[O-].[NH+]1(Cc2ccccc2)CC[C@H](N[C@@H]2CCCC[C@H]2N(Cc2ccccc2)CC[C@@H](N[C@H]2CCCC[C@H]12)CC)CC.O=N(=O)[O-].[NH+]1(Cc2ccccc2)CC[C@@H](N[C@H]2CCCC[C@@H]2N(Cc2ccccc2)CC[C@H](N[C@@H]2CCCC[C@@H]12)CC)CC |
Title of publication | 2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosan-2-ium nitrate |
Authors of publication | Choi, Jong-Ha; Subhan, Md Abdus; Ng, Seik Weng; Tiekink, Edward R. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 8 |
Pages of publication | o2173 - o2174 |
a | 10.7882 ± 0.0001 Å |
b | 16.2785 ± 0.0001 Å |
c | 19.0962 ± 0.0001 Å |
α | 90° |
β | 98.2461 ± 0.0006° |
γ | 90° |
Cell volume | 3318.92 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0401 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.1184 |
Weighted residual factors for all reflections included in the refinement | 0.1199 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/2231137.html
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Users of the data should acknowledge the original authors of the
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