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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 |
Revision | Date | Message | Files |
---|---|---|---|
181206 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228505.cif 2228505.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228505.cif 2228505.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228505.cif 2228505.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228505.cif 2228505.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228505.cif 2228505.hkl |
11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228505.cif 2228505.hkl |
5794 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228502, 2228503, 2228504, 2228505, 2228506, 2228507, 2228508, 2228509, 2228510, 2228511 via cif-deposit CGI script. |
2228505.cif |
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Users of the data should acknowledge the original authors of the
structural data.