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Information card for entry 2228505
Preview
Coordinates | 2228505.cif |
---|---|
Structure factors | 2228505.hkl |
Original IUCr paper | HTML |
Common name | Levocetirizinium dipicrate |
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Chemical name | 1-[2-(Carboxymethoxy)ethyl]-4-[(<i>R</i>)-(4- chlorophenyl)phenylmethyl]piperazine-1,4-diium bis(2,4,6-trinitrophenolate) |
Formula | C33 H31 Cl N8 O17 |
Calculated formula | C33 H31 Cl N8 O17 |
SMILES | Clc1ccc([C@H]([NH+]2CC[NH+](CC2)CCOCC(=O)O)c2ccccc2)cc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O |
Title of publication | Levocetirizinium dipicrate |
Authors of publication | Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3167 |
a | 11.2444 ± 0.0001 Å |
b | 15.772 ± 0.0002 Å |
c | 20.6204 ± 0.0002 Å |
α | 90° |
β | 95.998 ± 0.001° |
γ | 90° |
Cell volume | 3636.94 ± 0.07 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0456 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1207 |
Weighted residual factors for all reflections included in the refinement | 0.1223 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 1.54178 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/2228505.html
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